2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide

C20H19FN4O3S — CID 39945391

IUPAC2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O3S/c1-13-19(29-18(24-13)12-14-6-8-15(21)9-7-14)20(26)23-11-10-22-16-4-2-3-5-17(16)25(27)28/h2-9,22H,10-12H2,1H3,(H,23,26)
InChIKeyQVRRHUNNMGBSTP-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.93
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 39945391) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID39945391
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O3S/c1-13-19(29-18(24-13)12-14-6-8-15(21)9-7-14)20(26)23-11-10-22-16-4-2-3-5-17(16)25(27)28/h2-9,22H,10-12H2,1H3,(H,23,26)
InChIKeyQVRRHUNNMGBSTP-UHFFFAOYSA-N
XLogP3.93
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2,4-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46655559
2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720303
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597
2-benzyl-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 39084160
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192094
4-ethyl-5-methyl-N-[2-(2-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9278788
2-[(4-fluorophenyl)methyl]-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119510084

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide (CID 39945391) is 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is QVRRHUNNMGBSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-13-19(29-18(24-13)12-14-6-8-15(21)9-7-14)20(26)23-11-10-22-16-4-2-3-5-17(16)25(27)28/h2-9,22H,10-12H2,1H3,(H,23,26).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methyl-N-[2-(2-nitroanilino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 39945391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).