N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide

C25H24FN3O4S — CID 5180254

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H24FN3O4S/c1-3-12-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-18(2)11-13-34-23)15-19-7-9-21(26)10-8-19/h3-11,13-14H,1,12,15-17H2,2H3
InChIKeyVKXAASGMPRZXRW-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.96
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide (PubChem CID 5180254) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
PubChem CID5180254
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H24FN3O4S/c1-3-12-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-18(2)11-13-34-23)15-19-7-9-21(26)10-8-19/h3-11,13-14H,1,12,15-17H2,2H3
InChIKeyVKXAASGMPRZXRW-UHFFFAOYSA-N
XLogP4.96
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 1028621
2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3622610
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5107563
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 4166505
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4672481
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3629924
2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3622324
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide (CID 5180254) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is VKXAASGMPRZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-3-12-27(25(31)20-5-4-6-22(14-20)29(32)33)17-24(30)28(16-23-18(2)11-13-34-23)15-19-7-9-21(26)10-8-19/h3-11,13-14H,1,12,15-17H2,2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 481.55 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 5180254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).