(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine

C28H33ClN2O2S — CID 68907206

About (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine (PubChem CID 68907206) has the molecular formula C28H33ClN2O2S and a molecular weight of 497.10 g/mol. Its IUPAC name is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine.

Molecular Properties

• Compound Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine
• PubChem CID: 68907206
• Molecular Formula: C28H33ClN2O2S
• Molecular Weight: 497.10 g/mol
• Exact Mass: 496.20
• IUPAC Name: (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine
• SMILES: CCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccc(COC)cc1
• InChI: InChI=1S/C28H33ClN2O2S/c1-6-7-8-21(22-11-9-20(10-12-22)17-32-4)13-14-25(30)28-31-27(19(3)34-28)23-15-18(2)26(33-5)16-24(23)29/h9-12,15-16,21,25H,6-8,17,30H2,1-5H3/t21-,25?/m1/s1
• InChIKey: YAPZWLGTBCXTJC-JGKWMGOWSA-N
• XLogP: 7.21
• TPSA: 57.37 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	497.10
LogP ≤ 5	7.21
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 (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine?

The IUPAC name of (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine (CID 68907206) is (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-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]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine?

The canonical SMILES for (4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine is CCCC[C@H](C#CC(N)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)c1ccc(COC)cc1.

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

The InChIKey is YAPZWLGTBCXTJC-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H33ClN2O2S/c1-6-7-8-21(22-11-9-20(10-12-22)17-32-4)13-14-25(30)28-31-27(19(3)34-28)23-15-18(2)26(33-5)16-24(23)29/h9-12,15-16,21,25H,6-8,17,30H2,1-5H3/t21-,25?/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-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine?

(4S)-1-[4-(2-chloro-4-methoxy-5-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine has a molecular weight of 497.10 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(methoxymethyl)phenyl]oct-2-yn-1-amine is sourced from PubChem (CID 68907206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).