N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide

C20H26N2OS — CID 164628093

IUPACN-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C20H26N2OS/c23-20(21-11-8-14-22-12-6-1-2-7-13-22)19-15-18(16-24-19)17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,23)
InChIKeyMVKACTUWXSIURG-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.41
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide

N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide (PubChem CID 164628093) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide
PubChem CID164628093
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C20H26N2OS/c23-20(21-11-8-14-22-12-6-1-2-7-13-22)19-15-18(16-24-19)17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,23)
InChIKeyMVKACTUWXSIURG-UHFFFAOYSA-N
XLogP4.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.41
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

Thiophene derivative, 3b
CID 25023796
3-methyl-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
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CID 1224525
N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 2255653
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
N-(2-Phenylethyl)-2-thiophenecarboxamide
CID 728650
4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
CID 23647084
N-[2-(4-fluorophenyl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 1247475
4-benzoyl-3,4-dihydrothieno[3,2-f][1,4]thiazepin-5(2H)-one
CID 1479777
N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide (CID 164628093) is N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide is O=C(NCCCN1CCCCCC1)c1cc(-c2ccccc2)cs1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide?
The InChIKey is MVKACTUWXSIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c23-20(21-11-8-14-22-12-6-1-2-7-13-22)19-15-18(16-24-19)17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide has a molecular weight of 342.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 164628093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).