N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide

C23H27ClN4O2S2 — CID 44897791

About N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 44897791) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
• PubChem CID: 44897791
• Molecular Formula: C23H27ClN4O2S2
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
• SMILES: COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)CSc4ccc(C)cc4)CC3)nc12
• InChI: InChI=1S/C23H27ClN4O2S2/c1-16-3-5-17(6-4-16)31-15-20(29)25-9-10-27-11-13-28(14-12-27)23-26-21-19(32-23)8-7-18(24)22(21)30-2/h3-8H,9-15H2,1-2H3,(H,25,29)
• InChIKey: QVSPHAFMARAMBG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide (CID 44897791) is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide.

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

The canonical SMILES for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide is COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)CSc4ccc(C)cc4)CC3)nc12.

What is the InChIKey of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide?

The InChIKey is QVSPHAFMARAMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c1-16-3-5-17(6-4-16)31-15-20(29)25-9-10-27-11-13-28(14-12-27)23-26-21-19(32-23)8-7-18(24)22(21)30-2/h3-8H,9-15H2,1-2H3,(H,25,29).

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

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 491.08 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 44897791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).