2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide

C23H20Cl2FN3O2S — CID 55873977

IUPAC2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H20Cl2FN3O2S/c1-14-12-20(27-22(30)18-7-4-16(26)13-19(18)25)32-21(14)23(31)29-10-8-28(9-11-29)17-5-2-15(24)3-6-17/h2-7,12-13H,8-11H2,1H3,(H,27,30)
InChIKeyCHAVKSYPQODJJY-UHFFFAOYSA-N
MW492.40 g/mol
LogP5.72
Rot. Bonds4

About 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide

2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide (PubChem CID 55873977) has the molecular formula C23H20Cl2FN3O2S and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
PubChem CID55873977
Molecular FormulaC23H20Cl2FN3O2S
Molecular Weight492.40 g/mol
Exact Mass491.06
IUPAC Name2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H20Cl2FN3O2S/c1-14-12-20(27-22(30)18-7-4-16(26)13-19(18)25)32-21(14)23(31)29-10-8-28(9-11-29)17-5-2-15(24)3-6-17/h2-7,12-13H,8-11H2,1H3,(H,27,30)
InChIKeyCHAVKSYPQODJJY-UHFFFAOYSA-N
XLogP5.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55789096
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55921870
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
CID 55868367
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(4-chlorophenoxy)ethyl]-3-methylthiophene-2-carboxamide
CID 55729508
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55875363
5-[(2,5-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 24701855
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 60508076
3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55917926
2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
CID 172888663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide (CID 55873977) is 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
The InChIKey is CHAVKSYPQODJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O2S/c1-14-12-20(27-22(30)18-7-4-16(26)13-19(18)25)32-21(14)23(31)29-10-8-28(9-11-29)17-5-2-15(24)3-6-17/h2-7,12-13H,8-11H2,1H3,(H,27,30).
What are the key properties of 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide?
2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide has a molecular weight of 492.40 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 55873977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).