4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H23N5O3S — CID 17402187

About 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17402187) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 17402187
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)C1CN(C(=O)CSc2nnc(C)n2Cc2ccccc2)c2ccccc2O1
• InChI: InChI=1S/C22H23N5O3S/c1-15-24-25-22(26(15)12-16-8-4-3-5-9-16)31-14-20(28)27-13-19(21(29)23-2)30-18-11-7-6-10-17(18)27/h3-11,19H,12-14H2,1-2H3,(H,23,29)
• InChIKey: COYROAUMTDVZPB-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17402187) is 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(C(=O)CSc2nnc(C)n2Cc2ccccc2)c2ccccc2O1.

What is the InChIKey of 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is COYROAUMTDVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-24-25-22(26(15)12-16-8-4-3-5-9-16)31-14-20(28)27-13-19(21(29)23-2)30-18-11-7-6-10-17(18)27/h3-11,19H,12-14H2,1-2H3,(H,23,29).

What are the key properties of 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).