4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile

C17H16ClN3OS — CID 17449034

IUPAC4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H16ClN3OS/c18-16-6-5-15(23-16)12-20-7-9-21(10-8-20)17(22)14-3-1-13(11-19)2-4-14/h1-6H,7-10,12H2
InChIKeyINLPORDPVLEVMX-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.23
Rot. Bonds3

About 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 17449034) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID17449034
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C17H16ClN3OS/c18-16-6-5-15(23-16)12-20-7-9-21(10-8-20)17(22)14-3-1-13(11-19)2-4-14/h1-6H,7-10,12H2
InChIKeyINLPORDPVLEVMX-UHFFFAOYSA-N
XLogP3.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile (CID 17449034) is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is INLPORDPVLEVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-16-6-5-15(23-16)12-20-7-9-21(10-8-20)17(22)14-3-1-13(11-19)2-4-14/h1-6H,7-10,12H2.
What are the key properties of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 345.86 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 17449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).