tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate

C28H37N3O2S2 — CID 91014485

About tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 91014485) has the molecular formula C28H37N3O2S2 and a molecular weight of 511.76 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
• PubChem CID: 91014485
• Molecular Formula: C28H37N3O2S2
• Molecular Weight: 511.76 g/mol
• Exact Mass: 511.23
• IUPAC Name: tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
• SMILES: Cc1ccc(-c2c(CSc3nccs3)c(C)nc(CC(C)(C)C)c2CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H37N3O2S2/c1-18-9-11-20(12-10-18)24-21(16-30-25(32)33-28(6,7)8)23(15-27(3,4)5)31-19(2)22(24)17-35-26-29-13-14-34-26/h9-14H,15-17H2,1-8H3,(H,30,32)
• InChIKey: UTEPYIYHTSSPQH-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.76
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate (CID 91014485) is tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate is Cc1ccc(-c2c(CSc3nccs3)c(C)nc(CC(C)(C)C)c2CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate?

The InChIKey is UTEPYIYHTSSPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S2/c1-18-9-11-20(12-10-18)24-21(16-30-25(32)33-28(6,7)8)23(15-27(3,4)5)31-19(2)22(24)17-35-26-29-13-14-34-26/h9-14H,15-17H2,1-8H3,(H,30,32).

What are the key properties of tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 511.76 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 91014485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).