N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

C24H21ClN4OS2 — CID 46305252

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C24H21ClN4OS2/c1-3-21(32-22-13-19(26-15(2)27-22)16-7-5-4-6-8-16)23(30)29-24-28-20(14-31-24)17-9-11-18(25)12-10-17/h4-14,21H,3H2,1-2H3,(H,28,29,30)
InChIKeyAMWXUJBWGZHFOC-UHFFFAOYSA-N
MW481.05 g/mol
LogP6.74
Rot. Bonds7

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46305252) has the molecular formula C24H21ClN4OS2 and a molecular weight of 481.05 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46305252
Molecular FormulaC24H21ClN4OS2
Molecular Weight481.05 g/mol
Exact Mass480.08
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C24H21ClN4OS2/c1-3-21(32-22-13-19(26-15(2)27-22)16-7-5-4-6-8-16)23(30)29-24-28-20(14-31-24)17-9-11-18(25)12-10-17/h4-14,21H,3H2,1-2H3,(H,28,29,30)
InChIKeyAMWXUJBWGZHFOC-UHFFFAOYSA-N
XLogP6.74
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.05
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305259
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302059
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
(2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 40538784
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304773
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 23742412

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46305252) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is AMWXUJBWGZHFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS2/c1-3-21(32-22-13-19(26-15(2)27-22)16-7-5-4-6-8-16)23(30)29-24-28-20(14-31-24)17-9-11-18(25)12-10-17/h4-14,21H,3H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 481.05 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46305252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).