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

C15H18ClN3OS — CID 65140863

IUPAC3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C15H18ClN3OS/c16-11-7-4-8-12(17)14(11)15-18-13(19-20-15)9-21-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,17H2
InChIKeyVBMHSQJZRBRKFF-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.54
Rot. Bonds4

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

3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65140863) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65140863
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(Cl)c1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C15H18ClN3OS/c16-11-7-4-8-12(17)14(11)15-18-13(19-20-15)9-21-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,17H2
InChIKeyVBMHSQJZRBRKFF-UHFFFAOYSA-N
XLogP4.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.54
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-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
CID 79405198
3-chloro-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63724127
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114915935
[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324775
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
(R)-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898673
3-chloro-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65401426
[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 65143990
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751149
4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885767
5-(2-chloro-6-fluorophenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222141

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65140863) is 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(Cl)c1-c1nc(CSC2CCCCC2)no1.
What is the InChIKey of 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VBMHSQJZRBRKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-11-7-4-8-12(17)14(11)15-18-13(19-20-15)9-21-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,17H2.
What are the key properties of 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 323.85 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).