N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

C22H21ClN2O2S — CID 126213805

IUPACN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1C
InChIInChI=1S/C22H21ClN2O2S/c1-13-4-5-17(12-14(13)2)19(26)10-11-20(27)24-22-25-21(15(3)28-22)16-6-8-18(23)9-7-16/h4-9,12H,10-11H2,1-3H3,(H,24,25,27)
InChIKeyYCGPWZVQZUIGKL-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.99
Rot. Bonds6

About N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 126213805) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID126213805
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1C
InChIInChI=1S/C22H21ClN2O2S/c1-13-4-5-17(12-14(13)2)19(26)10-11-20(27)24-22-25-21(15(3)28-22)16-6-8-18(23)9-7-16/h4-9,12H,10-11H2,1-3H3,(H,24,25,27)
InChIKeyYCGPWZVQZUIGKL-UHFFFAOYSA-N
XLogP5.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 108738324
N-[4-(3,4-dichlorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 126210889
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126211187
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126204764
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108808019
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide
CID 55819469
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(furan-2-yl)propanamide
CID 31523079
N-[4-(4-chlorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 126200117

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 126213805) is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1C.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is YCGPWZVQZUIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-13-4-5-17(12-14(13)2)19(26)10-11-20(27)24-22-25-21(15(3)28-22)16-6-8-18(23)9-7-16/h4-9,12H,10-11H2,1-3H3,(H,24,25,27).
What are the key properties of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 412.94 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 126213805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).