N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

C26H28N4O3S3 — CID 16828675

About N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 16828675) has the molecular formula C26H28N4O3S3 and a molecular weight of 540.74 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
• PubChem CID: 16828675
• Molecular Formula: C26H28N4O3S3
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc12
• InChI: InChI=1S/C26H28N4O3S3/c1-18(2)20-9-5-11-22-24(20)28-26(35-22)29(17-19-8-6-13-27-16-19)25(31)21-10-3-4-14-30(21)36(32,33)23-12-7-15-34-23/h5-9,11-13,15-16,18,21H,3-4,10,14,17H2,1-2H3
• InChIKey: BWPOCUNCISSAJS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?

The IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 16828675) is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

What is the SMILES notation for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?

The canonical SMILES for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc12.

What is the InChIKey of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?

The InChIKey is BWPOCUNCISSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S3/c1-18(2)20-9-5-11-22-24(20)28-26(35-22)29(17-19-8-6-13-27-16-19)25(31)21-10-3-4-14-30(21)36(32,33)23-12-7-15-34-23/h5-9,11-13,15-16,18,21H,3-4,10,14,17H2,1-2H3.

What are the key properties of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 540.74 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 16828675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).