3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide

C28H34Cl2FN7O3S3 — CID 23030569

About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide (PubChem CID 23030569) has the molecular formula C28H34Cl2FN7O3S3 and a molecular weight of 702.73 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide
• PubChem CID: 23030569
• Molecular Formula: C28H34Cl2FN7O3S3
• Molecular Weight: 702.73 g/mol
• Exact Mass: 701.12
• IUPAC Name: 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide
• SMILES: NS(=O)(=O)N1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1
• InChI: InChI=1S/C28H34Cl2FN7O3S3/c29-19-16-23(42-17-19)24-27(37-8-6-35(7-9-37)20-4-2-1-3-5-20)43-28(33-24)34-26(39)18-14-21(30)25(22(31)15-18)36-10-12-38(13-11-36)44(32,40)41/h14-17,20H,1-13H2,(H2,32,40,41)(H,33,34,39)
• InChIKey: DLJGQNFCHAJLFH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide?

The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide (CID 23030569) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide.

What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide?

The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide is NS(=O)(=O)N1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.

What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide?

The InChIKey is DLJGQNFCHAJLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN7O3S3/c29-19-16-23(42-17-19)24-27(37-8-6-35(7-9-37)20-4-2-1-3-5-20)43-28(33-24)34-26(39)18-14-21(30)25(22(31)15-18)36-10-12-38(13-11-36)44(32,40)41/h14-17,20H,1-13H2,(H2,32,40,41)(H,33,34,39).

What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide?

3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide has a molecular weight of 702.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(4-sulfamoylpiperazin-1-yl)benzamide is sourced from PubChem (CID 23030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).