Tert-butyl [4-(naphthalen-2-ylmethyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate

HCID 57722245

Notes Reactions

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Basic information

Standard SMILES: CC(C)(C)OC(=O)NC1CSCCN(Cc2ccc3ccccc3c2)C1=O
InChIKey: LMJFUEWQWWJLTR-UHFFFAOYSA-N
Molecular formula: C21H26N2O3S
Average molar mass: 386.5 g/mol

Names & identifiers

Preferred name: Tert-butyl [4-(naphthalen-2-ylmethyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate
IUPAC: tert-butyl N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]carbamate

Names & synonyms

SCHEMBL13818410LMJFUEWQWWJLTR-UHFFFAOYSA-Ntert-butyl [4-(naphthalen-2-ylmethyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamatetert-butyl[4-(naphthalen-2-ylmethyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate

Database identifiers

PubChem CID: 57722245

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 534

Related reactions

4 records

New reaction record

HRID 693474As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 835477As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1986545As productuspto-grants-2009_06

HRID 1986546As reactantuspto-grants-2009_06

Compound notes

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