N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide

C23H27ClN4OS — CID 44897537

About N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide

N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 44897537) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
• PubChem CID: 44897537
• Molecular Formula: C23H27ClN4OS
• Molecular Weight: 443.02 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NCCN2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1C
• InChI: InChI=1S/C23H27ClN4OS/c1-15-4-6-18(14-17(15)3)22(29)25-8-9-27-10-12-28(13-11-27)23-26-20-16(2)5-7-19(24)21(20)30-23/h4-7,14H,8-13H2,1-3H3,(H,25,29)
• InChIKey: IDZCCJVUJZLWJV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?

The IUPAC name of N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide (CID 44897537) is N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide.

What is the SMILES notation for N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?

The canonical SMILES for N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCN2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1C.

What is the InChIKey of N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?

The InChIKey is IDZCCJVUJZLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-15-4-6-18(14-17(15)3)22(29)25-8-9-27-10-12-28(13-11-27)23-26-20-16(2)5-7-19(24)21(20)30-23/h4-7,14H,8-13H2,1-3H3,(H,25,29).

What are the key properties of N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?

N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 443.02 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44897537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).