N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C28H31N3O4S2 — CID 16863606

About N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 16863606) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 16863606
• Molecular Formula: C28H31N3O4S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccco3)c3nc4c(C(C)C)cccc4s3)C2)cc1
• InChI: InChI=1S/C28H31N3O4S2/c1-19(2)24-9-4-10-25-26(24)29-28(36-25)31(18-22-8-6-16-35-22)27(32)21-7-5-15-30(17-21)37(33,34)23-13-11-20(3)12-14-23/h4,6,8-14,16,19,21H,5,7,15,17-18H2,1-3H3
• InChIKey: MBPUSDHBQKQLJV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 16863606) is N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(Cc3ccco3)c3nc4c(C(C)C)cccc4s3)C2)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is MBPUSDHBQKQLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-19(2)24-9-4-10-25-26(24)29-28(36-25)31(18-22-8-6-16-35-22)27(32)21-7-5-15-30(17-21)37(33,34)23-13-11-20(3)12-14-23/h4,6,8-14,16,19,21H,5,7,15,17-18H2,1-3H3.

What are the key properties of N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 16863606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).