(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide

C19H24N2OS — CID 92503073

IUPAC(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCCCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H24N2OS/c1-2-15-9-11-16(12-10-15)20-19(22)21-13-5-3-4-7-17(21)18-8-6-14-23-18/h6,8-12,14,17H,2-5,7,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRYTWMYUHRDMPFC-KRWDZBQOSA-N
MW328.48 g/mol
LogP5.46
Rot. Bonds3

About (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide

(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide (PubChem CID 92503073) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
PubChem CID92503073
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCCCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H24N2OS/c1-2-15-9-11-16(12-10-15)20-19(22)21-13-5-3-4-7-17(21)18-8-6-14-23-18/h6,8-12,14,17H,2-5,7,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRYTWMYUHRDMPFC-KRWDZBQOSA-N
XLogP5.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
(2S)-N-(2-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503165
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
(2R)-N-(4-ethylphenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carboxamide
CID 816261
(2R)-N-(2-ethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503136
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012959
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
(2R)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The IUPAC name of (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide (CID 92503073) is (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide is CCc1ccc(NC(=O)N2CCCCC[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide?
The InChIKey is RYTWMYUHRDMPFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-2-15-9-11-16(12-10-15)20-19(22)21-13-5-3-4-7-17(21)18-8-6-14-23-18/h6,8-12,14,17H,2-5,7,13H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide?
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide is sourced from PubChem (CID 92503073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).