7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C21H26ClN3S — CID 66707148

IUPAC7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1cnccc1SC1CCCC1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H26ClN3S/c1-25(19-14-24-13-10-20(19)26-16-4-2-3-5-16)21-17-9-12-23-11-8-15(17)6-7-18(21)22/h6-7,10,13-14,16,23H,2-5,8-9,11-12H2,1H3
InChIKeyJKLALPMRSKYDHQ-UHFFFAOYSA-N
MW387.98 g/mol
LogP5.23
Rot. Bonds4

About 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707148) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66707148
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC Name7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCN(c1cnccc1SC1CCCC1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H26ClN3S/c1-25(19-14-24-13-10-20(19)26-16-4-2-3-5-16)21-17-9-12-23-11-8-15(17)6-7-18(21)22/h6-7,10,13-14,16,23H,2-5,8-9,11-12H2,1H3
InChIKeyJKLALPMRSKYDHQ-UHFFFAOYSA-N
XLogP5.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707148) is 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CN(c1cnccc1SC1CCCC1)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is JKLALPMRSKYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-25(19-14-24-13-10-20(19)26-16-4-2-3-5-16)21-17-9-12-23-11-8-15(17)6-7-18(21)22/h6-7,10,13-14,16,23H,2-5,8-9,11-12H2,1H3.
What are the key properties of 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 387.98 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-cyclopentylsulfanyl-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).