(3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride

C29H33Cl2FN2OS — CID 24744004

About (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride

(3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride (PubChem CID 24744004) has the molecular formula C29H33Cl2FN2OS and a molecular weight of 547.57 g/mol. Its IUPAC name is (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride
• PubChem CID: 24744004
• Molecular Formula: C29H33Cl2FN2OS
• Molecular Weight: 547.57 g/mol
• Exact Mass: 546.17
• IUPAC Name: (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride
• SMILES: COc1cc(Cl)c(-c2nc(C#C[C@@H](N)C(CCCCC3CC3)c3ccc(F)cc3)sc2C)cc1C.Cl
• InChI: InChI=1S/C29H32ClFN2OS.ClH/c1-18-16-24(25(30)17-27(18)34-3)29-19(2)35-28(33-29)15-14-26(32)23(7-5-4-6-20-8-9-20)21-10-12-22(31)13-11-21;/h10-13,16-17,20,23,26H,4-9,32H2,1-3H3;1H/t23?,26-;/m1./s1
• InChIKey: YKFQZVLAIPDRPS-LEPAHFLUSA-N
• XLogP: 8.08
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride?

The IUPAC name of (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride (CID 24744004) is (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride.

What is the SMILES notation for (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride?

The canonical SMILES for (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride is COc1cc(Cl)c(-c2nc(C#C[C@@H](N)C(CCCCC3CC3)c3ccc(F)cc3)sc2C)cc1C.Cl.

What is the InChIKey of (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride?

The InChIKey is YKFQZVLAIPDRPS-LEPAHFLUSA-N. The full InChI is InChI=1S/C29H32ClFN2OS.ClH/c1-18-16-24(25(30)17-27(18)34-3)29-19(2)35-28(33-29)15-14-26(32)23(7-5-4-6-20-8-9-20)21-10-12-22(31)13-11-21;/h10-13,16-17,20,23,26H,4-9,32H2,1-3H3;1H/t23?,26-;/m1./s1.

What are the key properties of (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride?

(3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride has a molecular weight of 547.57 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-8-cyclopropyl-4-(4-fluorophenyl)oct-1-yn-3-amine;hydrochloride is sourced from PubChem (CID 24744004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).