N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C25H29N7O5S2 — CID 134541172

About N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541172) has the molecular formula C25H29N7O5S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134541172
• Molecular Formula: C25H29N7O5S2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.17
• IUPAC Name: N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1nc(C2CC2)cs1
• InChI: InChI=1S/C25H29N7O5S2/c1-14-11-26-22(27-12-14)21(37-5)15(2)39(33,34)31-25-30-29-23(24-28-17(13-38-24)16-9-10-16)32(25)20-18(35-3)7-6-8-19(20)36-4/h6-8,11-13,15-16,21H,9-10H2,1-5H3,(H,30,31)
• InChIKey: JFZOQANZOSBAKI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541172) is N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(C)cn2)nnc1-c1nc(C2CC2)cs1.

What is the InChIKey of N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is JFZOQANZOSBAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5S2/c1-14-11-26-22(27-12-14)21(37-5)15(2)39(33,34)31-25-30-29-23(24-28-17(13-38-24)16-9-10-16)32(25)20-18(35-3)7-6-8-19(20)36-4/h6-8,11-13,15-16,21H,9-10H2,1-5H3,(H,30,31).

What are the key properties of N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 571.69 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyclopropyl-1,3-thiazol-2-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).