2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile

C13H16ClN3OS — CID 60693017

IUPAC2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,9-15)17-7-5-16(6-8-17)12(18)10-3-4-11(14)19-10/h3-4H,5-8H2,1-2H3
InChIKeyGSTPLJZGYNJJJL-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.46
Rot. Bonds2

About 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 60693017) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID60693017
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,9-15)17-7-5-16(6-8-17)12(18)10-3-4-11(14)19-10/h3-4H,5-8H2,1-2H3
InChIKeyGSTPLJZGYNJJJL-UHFFFAOYSA-N
XLogP2.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424
(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854
2-methyl-2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanenitrile
CID 65215302
(5-chlorothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 25236154
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
(5-chlorothiophen-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134014867
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60676123
2-methyl-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]propanenitrile
CID 60692988
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107728338

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile (CID 60693017) is 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is GSTPLJZGYNJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,9-15)17-7-5-16(6-8-17)12(18)10-3-4-11(14)19-10/h3-4H,5-8H2,1-2H3.
What are the key properties of 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 297.81 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 60693017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).