1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol

C34H42ClFN2O2S — CID 162388278

About 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol

1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol (PubChem CID 162388278) has the molecular formula C34H42ClFN2O2S and a molecular weight of 597.24 g/mol. Its IUPAC name is 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol
• PubChem CID: 162388278
• Molecular Formula: C34H42ClFN2O2S
• Molecular Weight: 597.24 g/mol
• Exact Mass: 596.26
• IUPAC Name: 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol
• SMILES: C#CC(C)(O)N(c1nc(-c2cc(C)c(CC(C)(C)O)cc2Cl)c(C)s1)C(CC1CC1)c1ccc(C(C)(C)C)c(F)c1
• InChI: InChI=1S/C34H42ClFN2O2S/c1-10-34(9,40)38(29(16-22-11-12-22)23-13-14-26(28(36)18-23)32(4,5)6)31-37-30(21(3)41-31)25-15-20(2)24(17-27(25)35)19-33(7,8)39/h1,13-15,17-18,22,29,39-40H,11-12,16,19H2,2-9H3
• InChIKey: JZRYPGAOLNQUOZ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 56.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.24
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol (CID 162388278) is 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol is C#CC(C)(O)N(c1nc(-c2cc(C)c(CC(C)(C)O)cc2Cl)c(C)s1)C(CC1CC1)c1ccc(C(C)(C)C)c(F)c1.

What is the InChIKey of 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol?

The InChIKey is JZRYPGAOLNQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClFN2O2S/c1-10-34(9,40)38(29(16-22-11-12-22)23-13-14-26(28(36)18-23)32(4,5)6)31-37-30(21(3)41-31)25-15-20(2)24(17-27(25)35)19-33(7,8)39/h1,13-15,17-18,22,29,39-40H,11-12,16,19H2,2-9H3.

What are the key properties of 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol?

1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol has a molecular weight of 597.24 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[1-(4-tert-butyl-3-fluorophenyl)-2-cyclopropylethyl]-(2-hydroxybut-3-yn-2-yl)amino]-5-methyl-1,3-thiazol-4-yl]-5-chloro-2-methylphenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 162388278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).