(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide

C18H22N2OS — CID 92503180

IUPAC(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCCC[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2OS/c21-18(19-14-15-8-3-1-4-9-15)20-12-6-2-5-10-16(20)17-11-7-13-22-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2,(H,19,21)/t16-/m1/s1
InChIKeyYQEPBONIORIVOV-MRXNPFEDSA-N
MW314.45 g/mol
LogP4.57
Rot. Bonds3

About (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide

(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide (PubChem CID 92503180) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
PubChem CID92503180
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCCC[C@@H]1c1cccs1
InChIInChI=1S/C18H22N2OS/c21-18(19-14-15-8-3-1-4-9-15)20-12-6-2-5-10-16(20)17-11-7-13-22-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2,(H,19,21)/t16-/m1/s1
InChIKeyYQEPBONIORIVOV-MRXNPFEDSA-N
XLogP4.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
(2R)-N-(3-methoxypropyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503190
(2S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012952
(2S)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94171528
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941
N-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51084945
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
N-(benzylcarbamoyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 25398053
(2S)-N-benzyl-2-(1,3-dioxolan-2-yl)piperidine-1-carboxamide
CID 95268349

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide?
The IUPAC name of (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide (CID 92503180) is (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide?
The canonical SMILES for (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide is O=C(NCc1ccccc1)N1CCCCC[C@@H]1c1cccs1.
What is the InChIKey of (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide?
The InChIKey is YQEPBONIORIVOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2OS/c21-18(19-14-15-8-3-1-4-9-15)20-12-6-2-5-10-16(20)17-11-7-13-22-17/h1,3-4,7-9,11,13,16H,2,5-6,10,12,14H2,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide?
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide has a molecular weight of 314.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 92503180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).