1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide

C18H25N3O4S2 — CID 53106217

About 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide

1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 53106217) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 53106217
• Molecular Formula: C18H25N3O4S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.13
• IUPAC Name: 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)ccc21
• InChI: InChI=1S/C18H25N3O4S2/c1-4-21-15-6-5-14(11-16(15)26-18(21)23)27(24,25)20-9-7-13(8-10-20)17(22)19-12(2)3/h5-6,11-13H,4,7-10H2,1-3H3,(H,19,22)
• InChIKey: MGALFKLZRNVMRP-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 53106217) is 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NC(C)C)CC3)ccc21.

What is the InChIKey of 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is MGALFKLZRNVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-4-21-15-6-5-14(11-16(15)26-18(21)23)27(24,25)20-9-7-13(8-10-20)17(22)19-12(2)3/h5-6,11-13H,4,7-10H2,1-3H3,(H,19,22).

What are the key properties of 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?

1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 53106217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).