N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

C25H29ClN4O2S — CID 46289477

About N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide

N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 46289477) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 46289477
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2ccc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2s1
• InChI: InChI=1S/C25H29ClN4O2S/c1-3-4-23(31)28-25-27-20-9-6-18(15-22(20)33-25)7-10-24(32)30-13-11-29(12-14-30)21-16-19(26)8-5-17(21)2/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,27,28,31)
• InChIKey: NAQBMFYVEBNFKO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide (CID 46289477) is N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2s1.

What is the InChIKey of N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is NAQBMFYVEBNFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-3-4-23(31)28-25-27-20-9-6-18(15-22(20)33-25)7-10-24(32)30-13-11-29(12-14-30)21-16-19(26)8-5-17(21)2/h5-6,8-9,15-16H,3-4,7,10-14H2,1-2H3,(H,27,28,31).

What are the key properties of N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide?

N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 485.05 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 46289477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).