2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

C15H19N3O2S — CID 65137679

IUPAC2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)CSCc1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C15H19N3O2S/c1-10(2)8-21-9-14-17-15(20-18-14)13-7-16-11-5-3-4-6-12(11)19-13/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyPRDPAURBGSGEBP-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.50
Rot. Bonds5

About 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine

2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 65137679) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID65137679
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)CSCc1noc(C2CNc3ccccc3O2)n1
InChIInChI=1S/C15H19N3O2S/c1-10(2)8-21-9-14-17-15(20-18-14)13-7-16-11-5-3-4-6-12(11)19-13/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyPRDPAURBGSGEBP-UHFFFAOYSA-N
XLogP3.50
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 62694726
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899238
5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 116799607
5-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806392
2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43093603
3-(2-methylpropylsulfanylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,4-oxadiazole
CID 65138324
2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43110680
3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65138278
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
N-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137412
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65136880
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899235

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 65137679) is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is CC(C)CSCc1noc(C2CNc3ccccc3O2)n1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PRDPAURBGSGEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(2)8-21-9-14-17-15(20-18-14)13-7-16-11-5-3-4-6-12(11)19-13/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine?
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 305.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 65137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).