N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide

C20H17FN4O4S — CID 37149125

IUPACN-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(Cc2cnc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1F
InChIInChI=1S/C20H17FN4O4S/c1-12-5-6-13(8-17(12)21)7-16-10-23-20(30-16)24-18(26)11-22-19(27)14-3-2-4-15(9-14)25(28)29/h2-6,8-10H,7,11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeySLSAPFMEZQSAJE-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 37149125) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID37149125
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(Cc2cnc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1F
InChIInChI=1S/C20H17FN4O4S/c1-12-5-6-13(8-17(12)21)7-16-10-23-20(30-16)24-18(26)11-22-19(27)14-3-2-4-15(9-14)25(28)29/h2-6,8-10H,7,11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeySLSAPFMEZQSAJE-UHFFFAOYSA-N
XLogP3.46
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.46
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'}

Analyze N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55852838
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[2-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 26011622
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55611132
N-(3-ethynylphenyl)-2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]acetamide
CID 78892937
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 1113549
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
4-acetyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 37149041
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47026420
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
2-(3-fluorophenyl)-N-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]acetamide
CID 55791423

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 37149125) is N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(Cc2cnc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1F.
What is the InChIKey of N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is SLSAPFMEZQSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-12-5-6-13(8-17(12)21)7-16-10-23-20(30-16)24-18(26)11-22-19(27)14-3-2-4-15(9-14)25(28)29/h2-6,8-10H,7,11H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 428.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 37149125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).