3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C21H19N5O4S — CID 55469439

IUPAC3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4S/c1-11-4-5-14(8-18(11)26(29)30)17-10-31-21(24-17)25-19(27)7-6-15-12(2)16(9-22)20(28)23-13(15)3/h4-5,8,10H,6-7H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyPCMUGODXQFQZCZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.77
Rot. Bonds6

About 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55469439) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55469439
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O4S/c1-11-4-5-14(8-18(11)26(29)30)17-10-31-21(24-17)25-19(27)7-6-15-12(2)16(9-22)20(28)23-13(15)3/h4-5,8,10H,6-7H2,1-3H3,(H,23,28)(H,24,25,27)
InChIKeyPCMUGODXQFQZCZ-UHFFFAOYSA-N
XLogP3.77
TPSA141.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]propanamide
CID 112773374
N-[4-[2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-1,3-thiazol-4-yl]phenyl]-2,2-dimethylpropanamide
CID 39965395
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55759416
2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135954920
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 55468616
3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55493747
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 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) is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is PCMUGODXQFQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-11-4-5-14(8-18(11)26(29)30)17-10-31-21(24-17)25-19(27)7-6-15-12(2)16(9-22)20(28)23-13(15)3/h4-5,8,10H,6-7H2,1-3H3,(H,23,28)(H,24,25,27).
What are the key properties of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 437.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55469439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).