N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline

C12H15N3O2S — CID 1133978

IUPACN-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
SMILESCCSc1nnc(CNc2ccc(OC)cc2)o1
InChIInChI=1S/C12H15N3O2S/c1-3-18-12-15-14-11(17-12)8-13-9-4-6-10(16-2)7-5-9/h4-7,13H,3,8H2,1-2H3
InChIKeyPNSBFICKLZSBCV-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.80
Rot. Bonds6

About N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline

N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline (PubChem CID 1133978) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
PubChem CID1133978
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
SMILESCCSc1nnc(CNc2ccc(OC)cc2)o1
InChIInChI=1S/C12H15N3O2S/c1-3-18-12-15-14-11(17-12)8-13-9-4-6-10(16-2)7-5-9/h4-7,13H,3,8H2,1-2H3
InChIKeyPNSBFICKLZSBCV-UHFFFAOYSA-N
XLogP2.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 23797546
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1170145
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
CID 4154094
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1164607
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
CID 75380556
N-(4-methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793077
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline (CID 1133978) is N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline is CCSc1nnc(CNc2ccc(OC)cc2)o1.
What is the InChIKey of N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The InChIKey is PNSBFICKLZSBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-18-12-15-14-11(17-12)8-13-9-4-6-10(16-2)7-5-9/h4-7,13H,3,8H2,1-2H3.
What are the key properties of N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline has a molecular weight of 265.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 1133978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).