2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline

C13H15N3O2 — CID 178051547

IUPAC2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2noc([C@H]3CCOC3)n2)cc1N
InChIInChI=1S/C13H15N3O2/c1-8-2-3-9(6-11(8)14)12-15-13(18-16-12)10-4-5-17-7-10/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m0/s1
InChIKeySRTVEIDORWFVBH-JTQLQIEISA-N
MW245.28 g/mol
LogP2.13
Rot. Bonds2

About 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline

2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 178051547) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID178051547
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2noc([C@H]3CCOC3)n2)cc1N
InChIInChI=1S/C13H15N3O2/c1-8-2-3-9(6-11(8)14)12-15-13(18-16-12)10-4-5-17-7-10/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m0/s1
InChIKeySRTVEIDORWFVBH-JTQLQIEISA-N
XLogP2.13
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 144545240
1-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 97416378
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474069
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169420051
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813760
3-(4-fluoro-3-methylphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 54933319

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline (CID 178051547) is 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline is Cc1ccc(-c2noc([C@H]3CCOC3)n2)cc1N.
What is the InChIKey of 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is SRTVEIDORWFVBH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-2-3-9(6-11(8)14)12-15-13(18-16-12)10-4-5-17-7-10/h2-3,6,10H,4-5,7,14H2,1H3/t10-/m0/s1.
What are the key properties of 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 245.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 178051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).