N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C20H22N4O2S2 — CID 135954920

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c(=O)[nH]1
InChIInChI=1S/C20H22N4O2S2/c1-11-5-6-14(9-12(11)2)16-10-28-20(22-16)23-17(25)8-7-15-13(3)21-19(27-4)24-18(15)26/h5-6,9-10H,7-8H2,1-4H3,(H,21,24,26)(H,22,23,25)
InChIKeyAQCLHBQOVMPOQL-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.11
Rot. Bonds6

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135954920) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135954920
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c(=O)[nH]1
InChIInChI=1S/C20H22N4O2S2/c1-11-5-6-14(9-12(11)2)16-10-28-20(22-16)23-17(25)8-7-15-13(3)21-19(27-4)24-18(15)26/h5-6,9-10H,7-8H2,1-4H3,(H,21,24,26)(H,22,23,25)
InChIKeyAQCLHBQOVMPOQL-UHFFFAOYSA-N
XLogP4.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 135941950
3-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19183949
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119677128
3-(4-tert-butylphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19221286
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135722163
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135900639
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086080
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135968602
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 135968586
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55469439

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135954920) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c(=O)[nH]1.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is AQCLHBQOVMPOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-11-5-6-14(9-12(11)2)16-10-28-20(22-16)23-17(25)8-7-15-13(3)21-19(27-4)24-18(15)26/h5-6,9-10H,7-8H2,1-4H3,(H,21,24,26)(H,22,23,25).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 414.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).