2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile

C17H16ClN3OS — CID 133288465

IUPAC2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)s1
InChIInChI=1S/C17H16ClN3OS/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)14-4-3-13(11-19)15(18)10-14/h2-5,10H,6-9H2,1H3
InChIKeyCKZNNLBCLKVEIO-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.54
Rot. Bonds2

About 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 133288465) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID133288465
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)s1
InChIInChI=1S/C17H16ClN3OS/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)14-4-3-13(11-19)15(18)10-14/h2-5,10H,6-9H2,1H3
InChIKeyCKZNNLBCLKVEIO-UHFFFAOYSA-N
XLogP3.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313979
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
CID 62945990
3-methyl-5-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
CID 100759257
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 52719292
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile (CID 133288465) is 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile is Cc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)s1.
What is the InChIKey of 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is CKZNNLBCLKVEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-12-2-5-16(23-12)17(22)21-8-6-20(7-9-21)14-4-3-13(11-19)15(18)10-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 345.86 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133288465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).