(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C21H27N5O4S2 — CID 95073448

About (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073448) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
• PubChem CID: 95073448
• Molecular Formula: C21H27N5O4S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.15
• IUPAC Name: (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
• SMILES: CCOc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1
• InChI: InChI=1S/C21H27N5O4S2/c1-4-30-16-7-8-17-18(10-16)31-21(23-17)24-20(27)15-6-5-9-26(11-15)32(28,29)19-12-25(13-22-19)14(2)3/h7-8,10,12-15H,4-6,9,11H2,1-3H3,(H,23,24,27)/t15-/m0/s1
• InChIKey: ABMGRWHYIKWWHV-HNNXBMFYSA-N
• XLogP: 3.51
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?

The IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073448) is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is CCOc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1.

What is the InChIKey of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?

The InChIKey is ABMGRWHYIKWWHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-4-30-16-7-8-17-18(10-16)31-21(23-17)24-20(27)15-6-5-9-26(11-15)32(28,29)19-12-25(13-22-19)14(2)3/h7-8,10,12-15H,4-6,9,11H2,1-3H3,(H,23,24,27)/t15-/m0/s1.

What are the key properties of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).