2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide

C24H23ClFN3O2S — CID 55789096

IUPAC2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cccc(N2CCN(C(=O)c3sc(NC(=O)c4ccc(F)cc4Cl)cc3C)CC2)c1
InChIInChI=1S/C24H23ClFN3O2S/c1-15-4-3-5-18(12-15)28-8-10-29(11-9-28)24(31)22-16(2)13-21(32-22)27-23(30)19-7-6-17(26)14-20(19)25/h3-7,12-14H,8-11H2,1-2H3,(H,27,30)
InChIKeyXQYOKORHDIYVJO-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.37
Rot. Bonds4

About 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide (PubChem CID 55789096) has the molecular formula C24H23ClFN3O2S and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
PubChem CID55789096
Molecular FormulaC24H23ClFN3O2S
Molecular Weight471.99 g/mol
Exact Mass471.12
IUPAC Name2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cccc(N2CCN(C(=O)c3sc(NC(=O)c4ccc(F)cc4Cl)cc3C)CC2)c1
InChIInChI=1S/C24H23ClFN3O2S/c1-15-4-3-5-18(12-15)28-8-10-29(11-9-28)24(31)22-16(2)13-21(32-22)27-23(30)19-7-6-17(26)14-20(19)25/h3-7,12-14H,8-11H2,1-2H3,(H,27,30)
InChIKeyXQYOKORHDIYVJO-UHFFFAOYSA-N
XLogP5.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
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
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25398251
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
CID 55868367
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55875363
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
5-[(2-chloro-4-methylbenzoyl)amino]-3-methylthiophene-2-carboxylic acid
CID 106860463
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide (CID 55789096) is 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide is Cc1cccc(N2CCN(C(=O)c3sc(NC(=O)c4ccc(F)cc4Cl)cc3C)CC2)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The InChIKey is XQYOKORHDIYVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2S/c1-15-4-3-5-18(12-15)28-8-10-29(11-9-28)24(31)22-16(2)13-21(32-22)27-23(30)19-7-6-17(26)14-20(19)25/h3-7,12-14H,8-11H2,1-2H3,(H,27,30).
What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide has a molecular weight of 471.99 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 55789096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).