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

C27H30ClN7O4S2 — CID 57422690

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

2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide (PubChem CID 57422690) has the molecular formula C27H30ClN7O4S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide
• PubChem CID: 57422690
• Molecular Formula: C27H30ClN7O4S2
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.15
• IUPAC Name: 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide
• SMILES: Cc1ccn(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1
• InChI: InChI=1S/C27H30ClN7O4S2/c1-18-8-10-35(32-18)19-4-6-22(28)21(16-19)25(36)30-26(37)31-27-29-23-7-5-20(17-24(23)40-27)41(38,39)15-3-9-34-13-11-33(2)12-14-34/h4-8,10,16-17H,3,9,11-15H2,1-2H3,(H2,29,30,31,36,37)
• InChIKey: TUWISNXKXZRRGA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide (CID 57422690) is 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide.

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

The canonical SMILES for 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide is Cc1ccn(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1.

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

The InChIKey is TUWISNXKXZRRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O4S2/c1-18-8-10-35(32-18)19-4-6-22(28)21(16-19)25(36)30-26(37)31-27-29-23-7-5-20(17-24(23)40-27)41(38,39)15-3-9-34-13-11-33(2)12-14-34/h4-8,10,16-17H,3,9,11-15H2,1-2H3,(H2,29,30,31,36,37).

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

2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide has a molecular weight of 616.17 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 57422690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).