(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C13H14N4O4S — CID 9345082

IUPAC(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N(C)C
InChIInChI=1S/C13H14N4O4S/c1-8(12(18)16(2)3)22-13-15-14-11(21-13)9-5-4-6-10(7-9)17(19)20/h4-8H,1-3H3/t8-/m1/s1
InChIKeyFIPFNEMMMTUIJD-MRVPVSSYSA-N
MW322.35 g/mol
LogP2.21
Rot. Bonds5

About (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9345082) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID9345082
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N(C)C
InChIInChI=1S/C13H14N4O4S/c1-8(12(18)16(2)3)22-13-15-14-11(21-13)9-5-4-6-10(7-9)17(19)20/h4-8H,1-3H3/t8-/m1/s1
InChIKeyFIPFNEMMMTUIJD-MRVPVSSYSA-N
XLogP2.21
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
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

(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345112
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344847
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 94799815
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 9345082) is (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N(C)C.
What is the InChIKey of (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is FIPFNEMMMTUIJD-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-8(12(18)16(2)3)22-13-15-14-11(21-13)9-5-4-6-10(7-9)17(19)20/h4-8H,1-3H3/t8-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 322.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).