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

C14H17N3OS — CID 80619996

IUPAC2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2nc(C3CCCCS3)no2)cc1N
InChIInChI=1S/C14H17N3OS/c1-9-5-6-10(8-11(9)15)14-16-13(17-18-14)12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyDJESGTDJHJJCRM-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.59
Rot. Bonds2

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

2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 80619996) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID80619996
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2nc(C3CCCCS3)no2)cc1N
InChIInChI=1S/C14H17N3OS/c1-9-5-6-10(8-11(9)15)14-16-13(17-18-14)12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyDJESGTDJHJJCRM-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.59
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-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
CID 167827506
5-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 171795351
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447855
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 103999553
5-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 65412668
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 80619996) is 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(-c2nc(C3CCCCS3)no2)cc1N.
What is the InChIKey of 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DJESGTDJHJJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9-5-6-10(8-11(9)15)14-16-13(17-18-14)12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,15H2,1H3.
What are the key properties of 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 275.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 80619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).