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

C30H33N3O3S2 — CID 16939078

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

N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16939078) has the molecular formula C30H33N3O3S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 16939078
• Molecular Formula: C30H33N3O3S2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3nc4c(C(C)C)cccc4s3)CC2)cc1
• InChI: InChI=1S/C30H33N3O3S2/c1-21(2)26-10-7-11-27-28(26)31-30(37-27)33(20-23-8-5-4-6-9-23)29(34)24-16-18-32(19-17-24)38(35,36)25-14-12-22(3)13-15-25/h4-15,21,24H,16-20H2,1-3H3
• InChIKey: DPBMIKQEEQDNEI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 16939078) is N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

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

The canonical SMILES for N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3nc4c(C(C)C)cccc4s3)CC2)cc1.

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

The InChIKey is DPBMIKQEEQDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S2/c1-21(2)26-10-7-11-27-28(26)31-30(37-27)33(20-23-8-5-4-6-9-23)29(34)24-16-18-32(19-17-24)38(35,36)25-14-12-22(3)13-15-25/h4-15,21,24H,16-20H2,1-3H3.

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

N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 547.75 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16939078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).