4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile

C23H21ClN4OS — CID 25068720

IUPAC4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H21ClN4OS/c24-19-5-3-17(4-6-19)22(29)21-18(15-30-23(21)26)14-27-9-11-28(12-10-27)20-7-1-16(13-25)2-8-20/h1-8,15H,9-12,14,26H2
InChIKeyGBEKMUYDTMZKOO-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.41
Rot. Bonds5

About 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile

4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 25068720) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID25068720
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H21ClN4OS/c24-19-5-3-17(4-6-19)22(29)21-18(15-30-23(21)26)14-27-9-11-28(12-10-27)20-7-1-16(13-25)2-8-20/h1-8,15H,9-12,14,26H2
InChIKeyGBEKMUYDTMZKOO-UHFFFAOYSA-N
XLogP4.41
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

(2-Amino-4-((4-phenylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068663
(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
(2-Amino-4-((4-p-tolylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068716
(2-Amino-4-((4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068827
(2-Amino-4-((4-methylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068664
(2-Amino-4-((4-(4-chlorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068666
(2-Amino-4-((4-cyclohexylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068880
(2-Amino-4-((4-benzylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068942
[2-Amino-4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 24798774
[2-Amino-5-methyl-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068505
[2-Amino-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068506
[2-Amino-5-methyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 25068720) is 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is GBEKMUYDTMZKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c24-19-5-3-17(4-6-19)22(29)21-18(15-30-23(21)26)14-27-9-11-28(12-10-27)20-7-1-16(13-25)2-8-20/h1-8,15H,9-12,14,26H2.
What are the key properties of 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile?
4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 436.97 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-amino-4-(4-chlorobenzoyl)thiophen-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 25068720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).