2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

C28H37N5O4S — CID 45479948

About 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 45479948) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• PubChem CID: 45479948
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
• SMILES: Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1
• InChI: InChI=1S/C28H37N5O4S/c1-20(2)16-26-28(35)31(18-25-19-32(12-14-34)30-29-25)13-15-38(36,37)33(26)17-23-8-10-24(11-9-23)27-21(3)6-5-7-22(27)4/h5-11,19-20,26,34H,12-18H2,1-4H3
• InChIKey: UVXGGJFEGBCHNS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 108.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The IUPAC name of 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 45479948) is 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1.

What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

The InChIKey is UVXGGJFEGBCHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-20(2)16-26-28(35)31(18-25-19-32(12-14-34)30-29-25)13-15-38(36,37)33(26)17-23-8-10-24(11-9-23)27-21(3)6-5-7-22(27)4/h5-11,19-20,26,34H,12-18H2,1-4H3.

What are the key properties of 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?

2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 539.70 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethylphenyl)phenyl]methyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 45479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).