N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

C25H24FN3O4S — CID 1028621

IUPACN-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C25H24FN3O4S/c1-17-11-12-34-23(17)15-27(14-18-5-7-20(26)8-6-18)24(30)16-28(21-9-10-21)25(31)19-3-2-4-22(13-19)29(32)33/h2-8,11-13,21H,9-10,14-16H2,1H3
InChIKeyBLOXDPVMCRVWMH-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.94
Rot. Bonds9

About N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 1028621) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID1028621
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC NameN-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C25H24FN3O4S/c1-17-11-12-34-23(17)15-27(14-18-5-7-20(26)8-6-18)24(30)16-28(21-9-10-21)25(31)19-3-2-4-22(13-19)29(32)33/h2-8,11-13,21H,9-10,14-16H2,1H3
InChIKeyBLOXDPVMCRVWMH-UHFFFAOYSA-N
XLogP4.94
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
CID 5180254
4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5165582
2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031230
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 3260131
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 1028646
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
CID 1057129
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899
2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5075384
2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031220
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide
CID 3403213

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 1028621) is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is BLOXDPVMCRVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-17-11-12-34-23(17)15-27(14-18-5-7-20(26)8-6-18)24(30)16-28(21-9-10-21)25(31)19-3-2-4-22(13-19)29(32)33/h2-8,11-13,21H,9-10,14-16H2,1H3.
What are the key properties of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 481.55 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 1028621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).