N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide

C25H26ClN3O4S — CID 4689455

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26ClN3O4S/c1-2-3-13-27(25(31)20-11-12-22(26)23(15-20)29(32)33)18-24(30)28(17-21-10-7-14-34-21)16-19-8-5-4-6-9-19/h4-12,14-15H,2-3,13,16-18H2,1H3
InChIKeyAHYSQSBLURWCEX-UHFFFAOYSA-N
MW500.02 g/mol
LogP5.78
Rot. Bonds11

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide (PubChem CID 4689455) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
PubChem CID4689455
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26ClN3O4S/c1-2-3-13-27(25(31)20-11-12-22(26)23(15-20)29(32)33)18-24(30)28(17-21-10-7-14-34-21)16-19-8-5-4-6-9-19/h4-12,14-15H,2-3,13,16-18H2,1H3
InChIKeyAHYSQSBLURWCEX-UHFFFAOYSA-N
XLogP5.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 55.78
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]-4-butyl-N-propylbenzamide
CID 3986046
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)benzamide
CID 5002484
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 4317241
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
CID 4032692
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
CID 4552625
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 5021949
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
N-benzyl-2-[butyl-(2,5-dichlorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3567239
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 5145017
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide (CID 4689455) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide?
The InChIKey is AHYSQSBLURWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-2-3-13-27(25(31)20-11-12-22(26)23(15-20)29(32)33)18-24(30)28(17-21-10-7-14-34-21)16-19-8-5-4-6-9-19/h4-12,14-15H,2-3,13,16-18H2,1H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide has a molecular weight of 500.02 g/mol, XLogP of 5.78, 11 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]-N-butyl-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 4689455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).