N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C18H18N4O4S — CID 9076794

IUPACN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C18H18N4O4S/c1-12(13-5-3-6-14(11-13)22(24)25)21(2)17(23)9-8-16-19-18(20-26-16)15-7-4-10-27-15/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyCYOADISOFMSHML-LBPRGKRZSA-N
MW386.43 g/mol
LogP3.86
Rot. Bonds7

About N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 9076794) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID9076794
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C18H18N4O4S/c1-12(13-5-3-6-14(11-13)22(24)25)21(2)17(23)9-8-16-19-18(20-26-16)15-7-4-10-27-15/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
InChIKeyCYOADISOFMSHML-LBPRGKRZSA-N
XLogP3.86
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.86
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

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
CID 27336067
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 26695390
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134054629
N-methyl-N-(2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134058828
N-methoxy-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012548
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-[propan-2-yl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119198537
N-methyl-N-(thiophen-3-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117389
N-(furan-2-ylmethyl)-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18111822
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18090220

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 9076794) is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCc1nc(-c2cccs2)no1.
What is the InChIKey of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is CYOADISOFMSHML-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-12(13-5-3-6-14(11-13)22(24)25)21(2)17(23)9-8-16-19-18(20-26-16)15-7-4-10-27-15/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 386.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 9076794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).