1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide

C16H17N5O5S3 — CID 46374695

About 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide

1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide (PubChem CID 46374695) has the molecular formula C16H17N5O5S3 and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide
• PubChem CID: 46374695
• Molecular Formula: C16H17N5O5S3
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.04
• IUPAC Name: 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide
• SMILES: Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4n[nH]c(=S)s4)C3)ccc21
• InChI: InChI=1S/C16H17N5O5S3/c1-20-11-5-4-10(7-12(11)26-16(20)23)29(24,25)21-6-2-3-9(8-21)13(22)17-14-18-19-15(27)28-14/h4-5,7,9H,2-3,6,8H2,1H3,(H,19,27)(H,17,18,22)
• InChIKey: OCGYENBJHLRCDI-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 130.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide?

The IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide (CID 46374695) is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide?

The canonical SMILES for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4n[nH]c(=S)s4)C3)ccc21.

What is the InChIKey of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide?

The InChIKey is OCGYENBJHLRCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S3/c1-20-11-5-4-10(7-12(11)26-16(20)23)29(24,25)21-6-2-3-9(8-21)13(22)17-14-18-19-15(27)28-14/h4-5,7,9H,2-3,6,8H2,1H3,(H,19,27)(H,17,18,22).

What are the key properties of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide?

1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 46374695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).