N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C19H18N4O5S — CID 92703247

IUPACN-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1
InChIInChI=1S/C19H18N4O5S/c1-12(24)20-19-21-22(13(2)25)18(29-19)15-4-3-5-17(10-15)28-11-14-6-8-16(9-7-14)23(26)27/h3-10,18H,11H2,1-2H3,(H,20,21,24)/t18-/m0/s1
InChIKeyPNEUNDDDYXDVCK-SFHVURJKSA-N
MW414.44 g/mol
LogP3.17
Rot. Bonds5

About N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92703247) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92703247
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1
InChIInChI=1S/C19H18N4O5S/c1-12(24)20-19-21-22(13(2)25)18(29-19)15-4-3-5-17(10-15)28-11-14-6-8-16(9-7-14)23(26)27/h3-10,18H,11H2,1-2H3,(H,20,21,24)/t18-/m0/s1
InChIKeyPNEUNDDDYXDVCK-SFHVURJKSA-N
XLogP3.17
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.17
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

N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
N-[(2R)-3-acetyl-2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702851
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702888
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
CID 92702959
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
CID 23613351
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92703247) is N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1.
What is the InChIKey of N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is PNEUNDDDYXDVCK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12(24)20-19-21-22(13(2)25)18(29-19)15-4-3-5-17(10-15)28-11-14-6-8-16(9-7-14)23(26)27/h3-10,18H,11H2,1-2H3,(H,20,21,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 414.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92703247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).