1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one

C31H31Cl2N5O2S — CID 139373968

About 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one

1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 139373968) has the molecular formula C31H31Cl2N5O2S and a molecular weight of 608.60 g/mol. Its IUPAC name is 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
• PubChem CID: 139373968
• Molecular Formula: C31H31Cl2N5O2S
• Molecular Weight: 608.60 g/mol
• Exact Mass: 607.16
• IUPAC Name: 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
• SMILES: CC(C)=Cc1c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)n1-c1cc(N(C)C)ccc1Cl
• InChI: InChI=1S/C31H31Cl2N5O2S/c1-19(2)15-27-23(30(39)37-13-11-34-12-14-37)17-24(29-35-26(18-41-29)20-5-7-21(32)8-6-20)31(40)38(27)28-16-22(36(3)4)9-10-25(28)33/h5-10,15-18,34H,11-14H2,1-4H3
• InChIKey: CKJZHDHFAAQOPR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The IUPAC name of 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one (CID 139373968) is 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one is CC(C)=Cc1c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)n1-c1cc(N(C)C)ccc1Cl.

What is the InChIKey of 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

The InChIKey is CKJZHDHFAAQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O2S/c1-19(2)15-27-23(30(39)37-13-11-34-12-14-37)17-24(29-35-26(18-41-29)20-5-7-21(32)8-6-20)31(40)38(27)28-16-22(36(3)4)9-10-25(28)33/h5-10,15-18,34H,11-14H2,1-4H3.

What are the key properties of 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?

1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 608.60 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(dimethylamino)phenyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 139373968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).