Basic information
- Standard SMILES
CCn1nc(-c2ccccn2)c2c1NC(C)CSC2c1ccc(C(N)=O)cc1C- InChIKey
PCCHKTAGCPCOMC-UHFFFAOYSA-N- Molecular formula
- C22H25N5OS
- Average molar mass
- 407.5 g/mol
- Monoisotopic mass
- 407.17798161
Names & identifiers
- Preferred name
- 4-(1-ethyl-7-methyl-3-(pyridin-2-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl)-3-methylbenzamide
- IUPAC
- 4-(1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)-3-methylbenzamide
Names & synonyms
SCHEMBL15813777PCCHKTAGCPCOMC-UHFFFAOYSA-N4-(1-ethyl-7-methyl-3-(pyridin-2-yl)-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl)-3-methylbenzamide
Database identifiers
- PubChem CID
- 136640074
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 577
Related reactions
1 records
Compound notes
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