2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine

C14H18N2O2S — CID 86787639

IUPAC2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine
SMILESCOCc1nc2cc(NC3CCCSC3)ccc2o1
InChIInChI=1S/C14H18N2O2S/c1-17-8-14-16-12-7-10(4-5-13(12)18-14)15-11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyJYRSEDIKGYIDIW-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.28
Rot. Bonds4

About 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine

2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine (PubChem CID 86787639) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine
PubChem CID86787639
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine
SMILESCOCc1nc2cc(NC3CCCSC3)ccc2o1
InChIInChI=1S/C14H18N2O2S/c1-17-8-14-16-12-7-10(4-5-13(12)18-14)15-11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyJYRSEDIKGYIDIW-UHFFFAOYSA-N
XLogP3.28
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine (CID 86787639) is 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine is COCc1nc2cc(NC3CCCSC3)ccc2o1.
What is the InChIKey of 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine?
The InChIKey is JYRSEDIKGYIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-17-8-14-16-12-7-10(4-5-13(12)18-14)15-11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine?
2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine has a molecular weight of 278.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 86787639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).