N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

C20H25N3O4S — CID 9055265

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1cc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCXJSVQFYZZMBGV-INIZCTEOSA-N
MW403.50 g/mol
LogP3.89
Rot. Bonds8

About N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 9055265) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID9055265
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1cc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyCXJSVQFYZZMBGV-INIZCTEOSA-N
XLogP3.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8800992
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677960
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
N-(2,3-dichlorophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055181
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055247
N-(2,4-dichlorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055179
N-(5-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055561
N-naphthalen-1-yl-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055085
N-(2-methylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 8926224

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 9055265) is N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is Cc1cc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is CXJSVQFYZZMBGV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 403.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 9055265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).