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

C31H30Cl2N4O2S — CID 139373943

IUPAC1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESCCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3
InChIKeyJNGMCUDKLGCROW-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.97
Rot. Bonds6

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

1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 139373943) has the molecular formula C31H30Cl2N4O2S and a molecular weight of 593.58 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
PubChem CID139373943
Molecular FormulaC31H30Cl2N4O2S
Molecular Weight593.58 g/mol
Exact Mass592.15
IUPAC Name1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESCCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3
InChIKeyJNGMCUDKLGCROW-UHFFFAOYSA-N
XLogP6.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylphenyl)-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-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one (CID 139373943) is 1-(5-chloro-2-ethylphenyl)-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-(5-chloro-2-ethylphenyl)-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-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one is CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
The InChIKey is JNGMCUDKLGCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O2S/c1-4-20-5-10-23(33)16-27(20)37-28(15-19(2)3)24(30(38)36-13-11-34-12-14-36)17-25(31(37)39)29-35-26(18-40-29)21-6-8-22(32)9-7-21/h5-10,15-18,34H,4,11-14H2,1-3H3.
What are the key properties of 1-(5-chloro-2-ethylphenyl)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)pyridin-2-one?
1-(5-chloro-2-ethylphenyl)-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 593.58 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-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 139373943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).