(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C27H36FN7O5S2Si — CID 142359540

About (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 142359540) has the molecular formula C27H36FN7O5S2Si and a molecular weight of 649.85 g/mol. Its IUPAC name is (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 142359540
• Molecular Formula: C27H36FN7O5S2Si
• Molecular Weight: 649.85 g/mol
• Exact Mass: 649.20
• IUPAC Name: (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ncc(F)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C27H36FN7O5S2Si/c1-16-15-41-25(31-16)24-32-33-26(35(24)21-19(38-6)11-10-12-20(21)39-7)34-42(36,37)17(2)22(23-29-13-18(28)14-30-23)40-43(8,9)27(3,4)5/h10-15,17,22H,1-9H3,(H,33,34)/t17-,22+/m0/s1
• InChIKey: QUHDFUQVIIKVJD-HTAPYJJXSA-N
• XLogP: 5.54
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 142359540) is (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ncc(F)cn2)nnc1-c1nc(C)cs1.

What is the InChIKey of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is QUHDFUQVIIKVJD-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H36FN7O5S2Si/c1-16-15-41-25(31-16)24-32-33-26(35(24)21-19(38-6)11-10-12-20(21)39-7)34-42(36,37)17(2)22(23-29-13-18(28)14-30-23)40-43(8,9)27(3,4)5/h10-15,17,22H,1-9H3,(H,33,34)/t17-,22+/m0/s1.

What are the key properties of (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?

(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 649.85 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 142359540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).