1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide

C17H26N2OS — CID 72913227

IUPAC1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H26N2OS/c1-19-13-7-3-6-11-16(19)17(20)18-12-8-14-21-15-9-4-2-5-10-15/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3,(H,18,20)
InChIKeyKLPXVTTUXMULHS-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.16
Rot. Bonds6

About 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide

1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide (PubChem CID 72913227) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
PubChem CID72913227
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCCCSc1ccccc1
InChIInChI=1S/C17H26N2OS/c1-19-13-7-3-6-11-16(19)17(20)18-12-8-14-21-15-9-4-2-5-10-15/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3,(H,18,20)
InChIKeyKLPXVTTUXMULHS-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methyl-N-(2-pyridin-2-ylsulfanylethyl)azepane-2-carboxamide
CID 97189055
4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
1-(2-methylpropanoyl)-N-(3-phenylsulfanylpropyl)piperidine-4-carboxamide
CID 38572415
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-propanoylpiperidine-2-carboxamide
CID 55966394
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 72864530
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011
(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602013

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide (CID 72913227) is 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide is CN1CCCCCC1C(=O)NCCCSc1ccccc1.
What is the InChIKey of 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide?
The InChIKey is KLPXVTTUXMULHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-19-13-7-3-6-11-16(19)17(20)18-12-8-14-21-15-9-4-2-5-10-15/h2,4-5,9-10,16H,3,6-8,11-14H2,1H3,(H,18,20).
What are the key properties of 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide?
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide has a molecular weight of 306.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide is sourced from PubChem (CID 72913227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).