[4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol

C28H31ClN2O2S — CID 167655220

About [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol

[4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol (PubChem CID 167655220) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol
• PubChem CID: 167655220
• Molecular Formula: C28H31ClN2O2S
• Molecular Weight: 495.09 g/mol
• Exact Mass: 494.18
• IUPAC Name: [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol
• SMILES: C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(CO)c(C)c1
• InChI: InChI=1S/C28H31ClN2O2S/c1-6-11-31(25(14-20-7-8-20)21-9-10-22(16-32)17(2)12-21)28-30-27(19(4)34-28)23-13-18(3)26(33-5)15-24(23)29/h1,9-10,12-13,15,20,25,32H,7-8,11,14,16H2,2-5H3/t25-/m0/s1
• InChIKey: RDTJDVUJPIZLOB-VWLOTQADSA-N
• XLogP: 6.87
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.09
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol?

The IUPAC name of [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol (CID 167655220) is [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol.

What is the SMILES notation for [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol?

The canonical SMILES for [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(CO)c(C)c1.

What is the InChIKey of [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol?

The InChIKey is RDTJDVUJPIZLOB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31ClN2O2S/c1-6-11-31(25(14-20-7-8-20)21-9-10-22(16-32)17(2)12-21)28-30-27(19(4)34-28)23-13-18(3)26(33-5)15-24(23)29/h1,9-10,12-13,15,20,25,32H,7-8,11,14,16H2,2-5H3/t25-/m0/s1.

What are the key properties of [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol?

[4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol has a molecular weight of 495.09 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S)-1-[[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-prop-2-ynylamino]-2-cyclopropylethyl]-2-methylphenyl]methanol is sourced from PubChem (CID 167655220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).