4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

C24H24ClFN2O2S — CID 15485446

About 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (PubChem CID 15485446) has the molecular formula C24H24ClFN2O2S and a molecular weight of 458.99 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
• PubChem CID: 15485446
• Molecular Formula: C24H24ClFN2O2S
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.12
• IUPAC Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
• SMILES: C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)C(COC)c1ccc(F)cc1
• InChI: InChI=1S/C24H24ClFN2O2S/c1-6-11-28(21(14-29-4)17-7-9-18(26)10-8-17)24-27-23(16(3)31-24)19-12-15(2)22(30-5)13-20(19)25/h1,7-10,12-13,21H,11,14H2,2-5H3
• InChIKey: DMMDRTVDRWVBSB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 34.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
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-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (CID 15485446) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)C(COC)c1ccc(F)cc1.

What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The InChIKey is DMMDRTVDRWVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O2S/c1-6-11-28(21(14-29-4)17-7-9-18(26)10-8-17)24-27-23(16(3)31-24)19-12-15(2)22(30-5)13-20(19)25/h1,7-10,12-13,21H,11,14H2,2-5H3.

What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine has a molecular weight of 458.99 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[1-(4-fluorophenyl)-2-methoxyethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is sourced from PubChem (CID 15485446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).