2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline

C13H17N3OS — CID 43701561

IUPAC2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
SMILESCSCCCNc1cc(-c2nnco2)ccc1C
InChIInChI=1S/C13H17N3OS/c1-10-4-5-11(13-16-15-9-17-13)8-12(10)14-6-3-7-18-2/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeySOLRHSUCYCHUBJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.21
Rot. Bonds6

About 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline

2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline (PubChem CID 43701561) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
PubChem CID43701561
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
SMILESCSCCCNc1cc(-c2nnco2)ccc1C
InChIInChI=1S/C13H17N3OS/c1-10-4-5-11(13-16-15-9-17-13)8-12(10)14-6-3-7-18-2/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeySOLRHSUCYCHUBJ-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701914
N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline
CID 103087303
N-[(3,5-dichlorophenyl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 122157141
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43701909
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657222
N-[(3-chlorophenyl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701810
N-cyclopropyl-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 103438990
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701573
3-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]-3-oxopropanoic acid
CID 62230630
2-(methylamino)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 43706139
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline
CID 107131572
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 66133997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline (CID 43701561) is 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline is CSCCCNc1cc(-c2nnco2)ccc1C.
What is the InChIKey of 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is SOLRHSUCYCHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-4-5-11(13-16-15-9-17-13)8-12(10)14-6-3-7-18-2/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline?
2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 263.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 43701561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).