2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C22H20ClN3O2S — CID 3155703

IUPAC2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H20ClN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)
InChIKeyMLSJRXCETXEQCG-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.62
Rot. Bonds4

About 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3155703) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID3155703
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H20ClN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)
InChIKeyMLSJRXCETXEQCG-UHFFFAOYSA-N
XLogP4.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide
CID 9954980
3-Chloro-N-[4-chloro-2-[[(4-chlorophenyl)amino]carbonyl]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]-2-thiophenecarboxamide
CID 447193
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(diethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376719
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376832
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}thiophene-2-carboxamide
CID 18376905
5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide
CID 10250490
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376605
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376606
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-methyl-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376656
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(4-acetylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376659
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376780
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376888

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 3155703) is 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is MLSJRXCETXEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27).
What are the key properties of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 425.94 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3155703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).