N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H19N3O6S — CID 55366693

IUPACN-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H19N3O6S/c1-30-19-7-3-2-5-15(19)12-23(13-17-6-4-10-32-17)21(26)14-24-18-9-8-16(25(28)29)11-20(18)31-22(24)27/h2-11H,12-14H2,1H3
InChIKeyDJAJWPALUWOHKX-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.80
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55366693) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID55366693
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccccc1CN(Cc1cccs1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H19N3O6S/c1-30-19-7-3-2-5-15(19)12-23(13-17-6-4-10-32-17)21(26)14-24-18-9-8-16(25(28)29)11-20(18)31-22(24)27/h2-11H,12-14H2,1H3
InChIKeyDJAJWPALUWOHKX-UHFFFAOYSA-N
XLogP3.80
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide 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-methoxyphenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 17499347
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576
N-[(2-methoxyphenyl)methyl]-2-(2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 8699994
2-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 119268849
6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60529412
3-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 119268847
N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 119685026
N-[(2-methoxyphenyl)methyl]-3-(2-nitroanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 24627559
N-(2-methoxy-4-nitrophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480038
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31339075
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 112817496
N-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 134034593

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 55366693) is N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide is COc1ccccc1CN(Cc1cccs1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DJAJWPALUWOHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-30-19-7-3-2-5-15(19)12-23(13-17-6-4-10-32-17)21(26)14-24-18-9-8-16(25(28)29)11-20(18)31-22(24)27/h2-11H,12-14H2,1H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 453.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55366693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).