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

HCID 57722320

Notes Reactions

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Basic information

Standard SMILES: CCCCOc1ccc(CN2CCSCC(NC(=O)OC(C)(C)C)C2=O)cc1
InChIKey: HRFBPAMALJRULM-UHFFFAOYSA-N
Molecular formula: C21H32N2O4S
Average molar mass: 408.6 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL13818401HRFBPAMALJRULM-UHFFFAOYSA-Ntert-butyl [4-(4-butoxybenzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamatetert-butyl[4-(4-butoxybenzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate

Database identifiers

PubChem CID: 57722320

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 93.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 28
Formal charge: 0
Complexity: 501

Related reactions

4 records

New reaction record

HRID 812717As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1539180As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1986543As productuspto-grants-2009_06

HRID 1986544As reactantuspto-grants-2009_06

Compound notes

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