N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide

C19H18N4O4S — CID 17320302

IUPACN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCOc1ccc(CCc2nnc(NC(=O)Cc3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-15-9-6-13(7-10-15)8-11-18-21-22-19(28-18)20-17(24)12-14-4-2-3-5-16(14)23(25)26/h2-7,9-10H,8,11-12H2,1H3,(H,20,22,24)
InChIKeyDNKOISYAZNQHGM-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.42
Rot. Bonds8

About N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide

N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 17320302) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
PubChem CID17320302
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCOc1ccc(CCc2nnc(NC(=O)Cc3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-27-15-9-6-13(7-10-15)8-11-18-21-22-19(28-18)20-17(24)12-14-4-2-3-5-16(14)23(25)26/h2-7,9-10H,8,11-12H2,1H3,(H,20,22,24)
InChIKeyDNKOISYAZNQHGM-UHFFFAOYSA-N
XLogP3.42
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17319926
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-phenoxybutanamide
CID 17321306
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 18127573
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
2-(4-methoxyphenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5082553
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
2-ethyl-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]hexanamide
CID 17320485
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17321771

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide (CID 17320302) is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide is COc1ccc(CCc2nnc(NC(=O)Cc3ccccc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is DNKOISYAZNQHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-27-15-9-6-13(7-10-15)8-11-18-21-22-19(28-18)20-17(24)12-14-4-2-3-5-16(14)23(25)26/h2-7,9-10H,8,11-12H2,1H3,(H,20,22,24).
What are the key properties of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 17320302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).