3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one

C36H42ClN5O3S — CID 155561191

About 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one (PubChem CID 155561191) has the molecular formula C36H42ClN5O3S and a molecular weight of 660.28 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one
• PubChem CID: 155561191
• Molecular Formula: C36H42ClN5O3S
• Molecular Weight: 660.28 g/mol
• Exact Mass: 659.27
• IUPAC Name: 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one
• SMILES: CCOc1ccc(N(CC)CC)cc1-n1c(C=C(C)C)c(C(=O)N2CCN[C@H](C)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C36H42ClN5O3S/c1-7-40(8-2)27-14-15-33(45-9-3)32(19-27)42-31(18-23(4)5)28(35(43)41-17-16-38-24(6)21-41)20-29(36(42)44)34-39-30(22-46-34)25-10-12-26(37)13-11-25/h10-15,18-20,22,24,38H,7-9,16-17,21H2,1-6H3/t24-/m1/s1
• InChIKey: OXVBVWOBSRAYJW-XMMPIXPASA-N
• XLogP: 7.38
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.28
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The IUPAC name of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one (CID 155561191) is 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one.

What is the SMILES notation for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The canonical SMILES for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one is CCOc1ccc(N(CC)CC)cc1-n1c(C=C(C)C)c(C(=O)N2CCN[C@H](C)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

The InChIKey is OXVBVWOBSRAYJW-XMMPIXPASA-N. The full InChI is InChI=1S/C36H42ClN5O3S/c1-7-40(8-2)27-14-15-33(45-9-3)32(19-27)42-31(18-23(4)5)28(35(43)41-17-16-38-24(6)21-41)20-29(36(42)44)34-39-30(22-46-34)25-10-12-26(37)13-11-25/h10-15,18-20,22,24,38H,7-9,16-17,21H2,1-6H3/t24-/m1/s1.

What are the key properties of 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one?

3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one has a molecular weight of 660.28 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[5-(diethylamino)-2-ethoxyphenyl]-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(2-methylprop-1-enyl)pyridin-2-one is sourced from PubChem (CID 155561191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).