N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide

C29H33N5O5S2 — CID 121042681

About N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121042681) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121042681
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)CC3)nc2c1OC
• InChI: InChI=1S/C29H33N5O5S2/c1-20-7-9-23(10-8-20)41(36,37)32-22-6-4-5-21(19-22)28(35)30-13-14-33-15-17-34(18-16-33)29-31-26-25(40-29)12-11-24(38-2)27(26)39-3/h4-12,19,32H,13-18H2,1-3H3,(H,30,35)
• InChIKey: RDPRUGBCYNXWBO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 121042681) is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide is COc1ccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)CC3)nc2c1OC.

What is the InChIKey of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is RDPRUGBCYNXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-20-7-9-23(10-8-20)41(36,37)32-22-6-4-5-21(19-22)28(35)30-13-14-33-15-17-34(18-16-33)29-31-26-25(40-29)12-11-24(38-2)27(26)39-3/h4-12,19,32H,13-18H2,1-3H3,(H,30,35).

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

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 595.75 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).