N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide

C20H18N4O4S — CID 84551093

IUPACN-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
SMILESCc1c(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4S/c1-13-15(8-5-9-17(13)24(27)28)21-19(26)16-12-29-20(22-16)23-18(25)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyRPRDEEBXTLPHGI-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.18
Rot. Bonds7

About N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide

N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide (PubChem CID 84551093) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
PubChem CID84551093
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
SMILESCc1c(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O4S/c1-13-15(8-5-9-17(13)24(27)28)21-19(26)16-12-29-20(22-16)23-18(25)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyRPRDEEBXTLPHGI-UHFFFAOYSA-N
XLogP4.18
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloro-4-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84550916
N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 107811028
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84550912
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
CID 4946731
2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 84555961
N-(2-chloro-4-nitrophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550703
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
N-(3-carbamoyl-5-methylthiophen-2-yl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84560154
N-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551045
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide (CID 84551093) is N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide is Cc1c(NC(=O)c2csc(NC(=O)CCc3ccccc3)n2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is RPRDEEBXTLPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-13-15(8-5-9-17(13)24(27)28)21-19(26)16-12-29-20(22-16)23-18(25)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide?
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84551093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).