2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C28H32ClN7O4S2 — CID 57422789

About 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 57422789) has the molecular formula C28H32ClN7O4S2 and a molecular weight of 630.20 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
• PubChem CID: 57422789
• Molecular Formula: C28H32ClN7O4S2
• Molecular Weight: 630.20 g/mol
• Exact Mass: 629.16
• IUPAC Name: 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1
• InChI: InChI=1S/C28H32ClN7O4S2/c1-18-15-19(2)36(33-18)20-5-7-23(29)22(16-20)26(37)31-27(38)32-28-30-24-8-6-21(17-25(24)41-28)42(39,40)14-4-9-35-12-10-34(3)11-13-35/h5-8,15-17H,4,9-14H2,1-3H3,(H2,30,31,32,37,38)
• InChIKey: LRKSKXQFMMRSRU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.20
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The IUPAC name of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 57422789) is 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

What is the SMILES notation for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The canonical SMILES for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1.

What is the InChIKey of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The InChIKey is LRKSKXQFMMRSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4S2/c1-18-15-19(2)36(33-18)20-5-7-23(29)22(16-20)26(37)31-27(38)32-28-30-24-8-6-21(17-25(24)41-28)42(39,40)14-4-9-35-12-10-34(3)11-13-35/h5-8,15-17H,4,9-14H2,1-3H3,(H2,30,31,32,37,38).

What are the key properties of 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 630.20 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(3,5-dimethylpyrazol-1-yl)-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 57422789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).