2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile

C18H18N4O2S — CID 17424248

IUPAC2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C18H18N4O2S/c19-13-14-3-1-7-20-18(14)22-10-8-21(9-11-22)17(24)6-5-15(23)16-4-2-12-25-16/h1-4,7,12H,5-6,8-11H2
InChIKeyXJOHELUDIBRUQV-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.33
Rot. Bonds5

About 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 17424248) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID17424248
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C18H18N4O2S/c19-13-14-3-1-7-20-18(14)22-10-8-21(9-11-22)17(24)6-5-15(23)16-4-2-12-25-16/h1-4,7,12H,5-6,8-11H2
InChIKeyXJOHELUDIBRUQV-UHFFFAOYSA-N
XLogP2.33
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 52588049
4-(3-cyano-2-pyridinyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86915013
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55455916
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456166
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 17424248) is 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XJOHELUDIBRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-13-14-3-1-7-20-18(14)22-10-8-21(9-11-22)17(24)6-5-15(23)16-4-2-12-25-16/h1-4,7,12H,5-6,8-11H2.
What are the key properties of 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 354.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 17424248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).