(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide

C18H21ClN2OS — CID 99876754

IUPAC(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
SMILESO=C(NCc1cccs1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN2OS/c19-16-8-6-14(7-9-16)15-4-1-2-10-21(13-15)18(22)20-12-17-5-3-11-23-17/h3,5-9,11,15H,1-2,4,10,12-13H2,(H,20,22)/t15-/m1/s1
InChIKeySSLRNGHYOQCRDD-OAHLLOKOSA-N
MW348.90 g/mol
LogP4.88
Rot. Bonds3

About (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide

(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide (PubChem CID 99876754) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
PubChem CID99876754
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
SMILESO=C(NCc1cccs1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN2OS/c19-16-8-6-14(7-9-16)15-4-1-2-10-21(13-15)18(22)20-12-17-5-3-11-23-17/h3,5-9,11,15H,1-2,4,10,12-13H2,(H,20,22)/t15-/m1/s1
InChIKeySSLRNGHYOQCRDD-OAHLLOKOSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 72899575
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
CID 121146736
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 94172075
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
(2S)-1-(4-chlorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 92865542
3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide (CID 99876754) is (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide is O=C(NCc1cccs1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide?
The InChIKey is SSLRNGHYOQCRDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c19-16-8-6-14(7-9-16)15-4-1-2-10-21(13-15)18(22)20-12-17-5-3-11-23-17/h3,5-9,11,15H,1-2,4,10,12-13H2,(H,20,22)/t15-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide?
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide has a molecular weight of 348.90 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 99876754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).