N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

C24H25N3O4S — CID 1059578

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O4S/c1-18(2)26(24(29)20-10-12-21(13-11-20)27(30)31)17-23(28)25(16-22-9-6-14-32-22)15-19-7-4-3-5-8-19/h3-14,18H,15-17H2,1-2H3
InChIKeyLTWUCCAWLSTQCF-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.74
Rot. Bonds9

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 1059578) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
PubChem CID1059578
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O4S/c1-18(2)26(24(29)20-10-12-21(13-11-20)27(30)31)17-23(28)25(16-22-9-6-14-32-22)15-19-7-4-3-5-8-19/h3-14,18H,15-17H2,1-2H3
InChIKeyLTWUCCAWLSTQCF-UHFFFAOYSA-N
XLogP4.74
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.74
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(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-propan-2-ylbenzamide
CID 1059599
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 4317241
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4596122
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4672481
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4032299
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide
CID 93114134
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4188011
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
CID 42777569
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4239351

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (CID 1059578) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is LTWUCCAWLSTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-18(2)26(24(29)20-10-12-21(13-11-20)27(30)31)17-23(28)25(16-22-9-6-14-32-22)15-19-7-4-3-5-8-19/h3-14,18H,15-17H2,1-2H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 451.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1059578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).