N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine

C17H20ClN3OS — CID 155313394

IUPACN-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine
SMILESCOc1nc2c(cc1NSc1ccc(Cl)cc1)CCN(C)CC2
InChIInChI=1S/C17H20ClN3OS/c1-21-9-7-12-11-16(17(22-2)19-15(12)8-10-21)20-23-14-5-3-13(18)4-6-14/h3-6,11,20H,7-10H2,1-2H3
InChIKeyIZYDOECUKXAWGW-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.89
Rot. Bonds4

About N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine

N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine (PubChem CID 155313394) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine
PubChem CID155313394
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine
SMILESCOc1nc2c(cc1NSc1ccc(Cl)cc1)CCN(C)CC2
InChIInChI=1S/C17H20ClN3OS/c1-21-9-7-12-11-16(17(22-2)19-15(12)8-10-21)20-23-14-5-3-13(18)4-6-14/h3-6,11,20H,7-10H2,1-2H3
InChIKeyIZYDOECUKXAWGW-UHFFFAOYSA-N
XLogP3.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine?
The IUPAC name of N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine (CID 155313394) is N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine.
What is the SMILES notation for N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine?
The canonical SMILES for N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine is COc1nc2c(cc1NSc1ccc(Cl)cc1)CCN(C)CC2.
What is the InChIKey of N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine?
The InChIKey is IZYDOECUKXAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-21-9-7-12-11-16(17(22-2)19-15(12)8-10-21)20-23-14-5-3-13(18)4-6-14/h3-6,11,20H,7-10H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine?
N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine has a molecular weight of 349.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfanyl-2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-amine is sourced from PubChem (CID 155313394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).