3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile

C17H15N3O2S — CID 9022753

IUPAC3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H15N3O2S/c18-12-13-3-1-4-14(11-13)16(21)19-6-8-20(9-7-19)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9H2
InChIKeyJFIVCEJDKWFHDU-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.22
Rot. Bonds2

About 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile

3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 9022753) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile
PubChem CID9022753
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H15N3O2S/c18-12-13-3-1-4-14(11-13)16(21)19-6-8-20(9-7-19)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9H2
InChIKeyJFIVCEJDKWFHDU-UHFFFAOYSA-N
XLogP2.22
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene-3-carbonitrile, 2-methylthio-5-(1-piperidinylcarbonyl)-4-(2-thienyl)-
CID 617079
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
4-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 37484611
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N-benzyl-N-(2-cyanoethyl)thiophene-2-carboxamide
CID 2813034
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 6466553
3-cyano-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166619
[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 1262775
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
N,N-Diethyl-4-(piperidin-4-ylidene-thiophen-2-yl-methyl)-benzamide
CID 10760626

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile (CID 9022753) is 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is JFIVCEJDKWFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-12-13-3-1-4-14(11-13)16(21)19-6-8-20(9-7-19)17(22)15-5-2-10-23-15/h1-5,10-11H,6-9H2.
What are the key properties of 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 325.39 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 9022753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).