(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine

C26H26ClFN2OS — CID 68908034

About (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine (PubChem CID 68908034) has the molecular formula C26H26ClFN2OS and a molecular weight of 469.03 g/mol. Its IUPAC name is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine.

Molecular Properties

• Compound Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine
• PubChem CID: 68908034
• Molecular Formula: C26H26ClFN2OS
• Molecular Weight: 469.03 g/mol
• Exact Mass: 468.14
• IUPAC Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine
• SMILES: COc1cc(Cl)c(-c2nc(C(N)C#C[C@@H](CC3CC3)c3ccc(F)cc3)sc2C)cc1C
• InChI: InChI=1S/C26H26ClFN2OS/c1-15-12-21(22(27)14-24(15)31-3)25-16(2)32-26(30-25)23(29)11-8-19(13-17-4-5-17)18-6-9-20(28)10-7-18/h6-7,9-10,12,14,17,19,23H,4-5,13,29H2,1-3H3/t19-,23?/m0/s1
• InChIKey: QDHUEYIATNOXQM-HSTJUUNISA-N
• XLogP: 6.82
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.03
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine?

The IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine (CID 68908034) is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine.

What is the SMILES notation for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine?

The canonical SMILES for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine is COc1cc(Cl)c(-c2nc(C(N)C#C[C@@H](CC3CC3)c3ccc(F)cc3)sc2C)cc1C.

What is the InChIKey of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine?

The InChIKey is QDHUEYIATNOXQM-HSTJUUNISA-N. The full InChI is InChI=1S/C26H26ClFN2OS/c1-15-12-21(22(27)14-24(15)31-3)25-16(2)32-26(30-25)23(29)11-8-19(13-17-4-5-17)18-6-9-20(28)10-7-18/h6-7,9-10,12,14,17,19,23H,4-5,13,29H2,1-3H3/t19-,23?/m0/s1.

What are the key properties of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine?

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine has a molecular weight of 469.03 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(4-fluorophenyl)pent-2-yn-1-amine is sourced from PubChem (CID 68908034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).