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

C25H28Cl2N2OS — CID 68905480

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

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride (PubChem CID 68905480) has the molecular formula C25H28Cl2N2OS and a molecular weight of 475.49 g/mol. Its IUPAC name is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride.

Molecular Properties

• Compound Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride
• PubChem CID: 68905480
• Molecular Formula: C25H28Cl2N2OS
• Molecular Weight: 475.49 g/mol
• Exact Mass: 474.13
• IUPAC Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride
• SMILES: CCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccccc1.Cl
• InChI: InChI=1S/C25H27ClN2OS.ClH/c1-5-9-18(19-10-7-6-8-11-19)12-13-22(27)25-28-24(17(3)30-25)20-14-16(2)23(29-4)15-21(20)26;/h6-8,10-11,14-15,18,22H,5,9,27H2,1-4H3;1H/t18-,22?;/m1./s1
• InChIKey: PLWCKDBLXBBMHS-PQMWQWLJSA-N
• XLogP: 7.10
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	7.10
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]-4-phenylhept-2-yn-1-amine;hydrochloride?

The IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride (CID 68905480) is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride.

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

The canonical SMILES for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride is CCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccccc1.Cl.

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

The InChIKey is PLWCKDBLXBBMHS-PQMWQWLJSA-N. The full InChI is InChI=1S/C25H27ClN2OS.ClH/c1-5-9-18(19-10-7-6-8-11-19)12-13-22(27)25-28-24(17(3)30-25)20-14-16(2)23(29-4)15-21(20)26;/h6-8,10-11,14-15,18,22H,5,9,27H2,1-4H3;1H/t18-,22?;/m1./s1.

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

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-phenylhept-2-yn-1-amine;hydrochloride has a molecular weight of 475.49 g/mol, XLogP of 7.10, 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]-4-phenylhept-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 68905480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).