N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide

C17H22N4O2S — CID 97085306

IUPACN-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCCC[C@H]1c1cn[nH]c1)c1ccsc1
InChIInChI=1S/C17H22N4O2S/c22-16(5-3-7-18-17(23)13-6-9-24-12-13)21-8-2-1-4-15(21)14-10-19-20-11-14/h6,9-12,15H,1-5,7-8H2,(H,18,23)(H,19,20)/t15-/m0/s1
InChIKeyPMOMSORYVICCFQ-HNNXBMFYSA-N
MW346.46 g/mol
LogP2.73
Rot. Bonds6

About N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide

N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide (PubChem CID 97085306) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide
PubChem CID97085306
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide
SMILESO=C(NCCCC(=O)N1CCCC[C@H]1c1cn[nH]c1)c1ccsc1
InChIInChI=1S/C17H22N4O2S/c22-16(5-3-7-18-17(23)13-6-9-24-12-13)21-8-2-1-4-15(21)14-10-19-20-11-14/h6,9-12,15H,1-5,7-8H2,(H,18,23)(H,19,20)/t15-/m0/s1
InChIKeyPMOMSORYVICCFQ-HNNXBMFYSA-N
XLogP2.73
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.73
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-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
(2R)-1-[3-(thiophene-3-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035340
N-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 43421341
3-amino-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888402
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 119468600
N-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 35429839
N-[4-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119649653
N-[3-oxo-3-(2-thiophen-3-ylpyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 47036904
1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355708
N-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 79028955
(3S)-1-[4-(thiophene-3-carbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174270
N-[3-(2-methylpropanoylamino)propyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75499708

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide (CID 97085306) is N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide is O=C(NCCCC(=O)N1CCCC[C@H]1c1cn[nH]c1)c1ccsc1.
What is the InChIKey of N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide?
The InChIKey is PMOMSORYVICCFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-16(5-3-7-18-17(23)13-6-9-24-12-13)21-8-2-1-4-15(21)14-10-19-20-11-14/h6,9-12,15H,1-5,7-8H2,(H,18,23)(H,19,20)/t15-/m0/s1.
What are the key properties of N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide?
N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[(2S)-2-(1H-pyrazol-4-yl)piperidin-1-yl]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 97085306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).