N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide

C18H12N6O3S2 — CID 55870173

IUPACN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3csc(-c4ncccn4)n3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O3S2/c1-10-3-4-11(7-14(10)24(26)27)12-8-29-18(22-12)23-16(25)13-9-28-17(21-13)15-19-5-2-6-20-15/h2-9H,1H3,(H,22,23,25)
InChIKeyUIQYDWSURUWZHD-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.19
Rot. Bonds5

About N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 55870173) has the molecular formula C18H12N6O3S2 and a molecular weight of 424.47 g/mol. Its IUPAC name is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID55870173
Molecular FormulaC18H12N6O3S2
Molecular Weight424.47 g/mol
Exact Mass424.04
IUPAC NameN-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3csc(-c4ncccn4)n3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12N6O3S2/c1-10-3-4-11(7-14(10)24(26)27)12-8-29-18(22-12)23-16(25)13-9-28-17(21-13)15-19-5-2-6-20-15/h2-9H,1H3,(H,22,23,25)
InChIKeyUIQYDWSURUWZHD-UHFFFAOYSA-N
XLogP4.19
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 60523451
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55468913
3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 134041769
1,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 78839468
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide (CID 55870173) is N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide is Cc1ccc(-c2csc(NC(=O)c3csc(-c4ncccn4)n3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is UIQYDWSURUWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O3S2/c1-10-3-4-11(7-14(10)24(26)27)12-8-29-18(22-12)23-16(25)13-9-28-17(21-13)15-19-5-2-6-20-15/h2-9H,1H3,(H,22,23,25).
What are the key properties of N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide?
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55870173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).