5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C26H27N7O4S — CID 155197364

About 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 155197364) has the molecular formula C26H27N7O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 155197364
• Molecular Formula: C26H27N7O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.18
• IUPAC Name: 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(C)cn2)nnc1-c1noc2ccccc12
• InChI: InChI=1S/C26H27N7O4S/c1-15-13-27-24(28-14-15)23(36-5)16(2)38-32-26-30-29-25(21-17-9-6-7-10-18(17)37-31-21)33(26)22-19(34-3)11-8-12-20(22)35-4/h6-14,16,23H,1-5H3,(H,30,32)
• InChIKey: MWTLZMGQENOMQM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 122.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 155197364) is 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The canonical SMILES for 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(C)cn2)nnc1-c1noc2ccccc12.

What is the InChIKey of 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The InChIKey is MWTLZMGQENOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S/c1-15-13-27-24(28-14-15)23(36-5)16(2)38-32-26-30-29-25(21-17-9-6-7-10-18(17)37-31-21)33(26)22-19(34-3)11-8-12-20(22)35-4/h6-14,16,23H,1-5H3,(H,30,32).

What are the key properties of 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 533.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,2-benzoxazol-3-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).