1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C20H22FN5O3S3 — CID 16574369

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 16574369) has the molecular formula C20H22FN5O3S3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
• PubChem CID: 16574369
• Molecular Formula: C20H22FN5O3S3
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.09
• IUPAC Name: 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C20H22FN5O3S3/c21-15-4-6-16(7-5-15)32(28,29)25-10-2-9-24(12-13-25)18(27)8-11-26-19(22-23-20(26)30)17-3-1-14-31-17/h1,3-7,14H,2,8-13H2,(H,23,30)
• InChIKey: TVAMLCKDSCUEKX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 16574369) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1c(-c2cccs2)n[nH]c1=S)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

The InChIKey is TVAMLCKDSCUEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S3/c21-15-4-6-16(7-5-15)32(28,29)25-10-2-9-24(12-13-25)18(27)8-11-26-19(22-23-20(26)30)17-3-1-14-31-17/h1,3-7,14H,2,8-13H2,(H,23,30).

What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 495.63 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 16574369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).