N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

C21H31N3O3S — CID 35429839

IUPACN-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccsc1
InChIInChI=1S/C21H31N3O3S/c25-19(6-5-10-22-20(26)18-9-15-28-16-18)23-13-7-17(8-14-23)21(27)24-11-3-1-2-4-12-24/h9,15-17H,1-8,10-14H2,(H,22,26)
InChIKeyBSBDZOIPNBHDNG-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.90
Rot. Bonds6

About N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 35429839) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID35429839
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccsc1
InChIInChI=1S/C21H31N3O3S/c25-19(6-5-10-22-20(26)18-9-15-28-16-18)23-13-7-17(8-14-23)21(27)24-11-3-1-2-4-12-24/h9,15-17H,1-8,10-14H2,(H,22,26)
InChIKeyBSBDZOIPNBHDNG-UHFFFAOYSA-N
XLogP2.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
(3S)-1-[4-(thiophene-3-carbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174270
N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 110886904
1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 43355929
1-[2-[methyl-[4-(thiophene-3-carbonylamino)butanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236446
4-[4-(thiophene-3-carbonylamino)butanoyl]morpholine-2-carboxylic acid
CID 119240043
N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 46413247
N-[1-(4-aminobutanoyl)piperidin-4-yl]thiophene-3-carboxamide
CID 119305242
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669
N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide
CID 97085306
N-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 62370593
N-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119649653

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide (CID 35429839) is N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccsc1.
What is the InChIKey of N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is BSBDZOIPNBHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c25-19(6-5-10-22-20(26)18-9-15-28-16-18)23-13-7-17(8-14-23)21(27)24-11-3-1-2-4-12-24/h9,15-17H,1-8,10-14H2,(H,22,26).
What are the key properties of N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 35429839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).