[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C16H20N4O4S2 — CID 43046598

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 43046598) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
• PubChem CID: 43046598
• Molecular Formula: C16H20N4O4S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.09
• IUPAC Name: [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]c2=S)CC1
• InChI: InChI=1S/C16H20N4O4S2/c1-11-14(12(2)24-18-11)26(22,23)20-8-4-7-19(9-10-20)16(21)13-5-3-6-17-15(13)25/h3,5-6H,4,7-10H2,1-2H3,(H,17,25)
• InChIKey: HDXVFCYMJFXXBM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 99.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?

The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 43046598) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?

The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]c2=S)CC1.

What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?

The InChIKey is HDXVFCYMJFXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-11-14(12(2)24-18-11)26(22,23)20-8-4-7-19(9-10-20)16(21)13-5-3-6-17-15(13)25/h3,5-6H,4,7-10H2,1-2H3,(H,17,25).

What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 43046598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).