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

C13H14ClN3OS — CID 80620097

IUPAC2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCCS3)no2)cc1Cl
InChIInChI=1S/C13H14ClN3OS/c14-9-7-8(4-5-10(9)15)13-16-12(17-18-13)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6,15H2
InChIKeyGWNREXIDMUSNBQ-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.93
Rot. Bonds2

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

2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 80620097) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID80620097
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCCS3)no2)cc1Cl
InChIInChI=1S/C13H14ClN3OS/c14-9-7-8(4-5-10(9)15)13-16-12(17-18-13)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6,15H2
InChIKeyGWNREXIDMUSNBQ-UHFFFAOYSA-N
XLogP3.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.93
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-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447855
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
CID 167827506
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 103999553
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860
5-(4-amino-3-chlorophenyl)-1,2,4-oxadiazol-3-amine
CID 65416842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 80620097) is 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CCCCS3)no2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GWNREXIDMUSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c14-9-7-8(4-5-10(9)15)13-16-12(17-18-13)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6,15H2.
What are the key properties of 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 295.80 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 80620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).