5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one

C27H29N5O4S — CID 46903094

About 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903094) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 46903094
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: Cc1ccc(-c2ccc(CN3C(C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1
• InChI: InChI=1S/C27H29N5O4S/c1-20-5-9-23(10-6-20)24-11-7-22(8-12-24)16-32-21(2)27(33)30(13-15-37(32,34)35)17-25-18-31(29-28-25)19-26-4-3-14-36-26/h3-12,14,18,21H,13,15-17,19H2,1-2H3
• InChIKey: OKBCXQJLCMYJOC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903094) is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is Cc1ccc(-c2ccc(CN3C(C)C(=O)N(Cc4cn(Cc5ccco5)nn4)CCS3(=O)=O)cc2)cc1.

What is the InChIKey of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is OKBCXQJLCMYJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-20-5-9-23(10-6-20)24-11-7-22(8-12-24)16-32-21(2)27(33)30(13-15-37(32,34)35)17-25-18-31(29-28-25)19-26-4-3-14-36-26/h3-12,14,18,21H,13,15-17,19H2,1-2H3.

What are the key properties of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 519.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).