N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide

C21H27N3O2S — CID 24660506

IUPACN-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H27N3O2S/c25-20(12-7-13-22-21(26)19-11-8-16-27-19)23-17-9-3-4-10-18(17)24-14-5-1-2-6-15-24/h3-4,8-11,16H,1-2,5-7,12-15H2,(H,22,26)(H,23,25)
InChIKeyOBFRBFMBKSRGJK-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 24660506) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID24660506
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccccc1N1CCCCCC1
InChIInChI=1S/C21H27N3O2S/c25-20(12-7-13-22-21(26)19-11-8-16-27-19)23-17-9-3-4-10-18(17)24-14-5-1-2-6-15-24/h3-4,8-11,16H,1-2,5-7,12-15H2,(H,22,26)(H,23,25)
InChIKeyOBFRBFMBKSRGJK-UHFFFAOYSA-N
XLogP4.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 24660504
N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 51180135
tert-butyl N-[4-oxo-4-(2-piperidin-1-ylanilino)butyl]carbamate
CID 60620853
N-[3-oxo-3-[(2-pyrrolidin-1-yl-3-pyridinyl)amino]propyl]thiophene-2-carboxamide
CID 47037132
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51233336
5-hydroxy-N-(2-piperidin-1-ylphenyl)pentanamide
CID 79199095
N-[3-[2-(azepan-1-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 38165800
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
N-[2-[[2-(2-morpholin-4-ylanilino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 17438743
5-chloro-N-(2-piperidin-1-ylphenyl)pentanamide
CID 43167914
N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 86965609
3-amino-N-[2-(azepan-1-yl)phenyl]propanamide;dihydrochloride
CID 119842100

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide (CID 24660506) is N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide is O=C(CCCNC(=O)c1cccs1)Nc1ccccc1N1CCCCCC1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is OBFRBFMBKSRGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-20(12-7-13-22-21(26)19-11-8-16-27-19)23-17-9-3-4-10-18(17)24-14-5-1-2-6-15-24/h3-4,8-11,16H,1-2,5-7,12-15H2,(H,22,26)(H,23,25).
What are the key properties of N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 24660506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).