N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline

C14H18ClN3OS — CID 65137156

IUPACN-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
SMILESCCC(C)SCc1noc(CNc2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-10(2)20-9-13-17-14(19-18-13)8-16-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyFDROJZGGMYAJCM-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.37
Rot. Bonds7

About N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline

N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline (PubChem CID 65137156) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
PubChem CID65137156
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
SMILESCCC(C)SCc1noc(CNc2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN3OS/c1-3-10(2)20-9-13-17-14(19-18-13)8-16-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyFDROJZGGMYAJCM-UHFFFAOYSA-N
XLogP4.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline?
The IUPAC name of N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline (CID 65137156) is N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline.
What is the SMILES notation for N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline?
The canonical SMILES for N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline is CCC(C)SCc1noc(CNc2cccc(Cl)c2)n1.
What is the InChIKey of N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline?
The InChIKey is FDROJZGGMYAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-10(2)20-9-13-17-14(19-18-13)8-16-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline?
N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline has a molecular weight of 311.84 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline is sourced from PubChem (CID 65137156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).