2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C13H18N2O2S — CID 64976343

IUPAC2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(c1nc2c(s1)CCCC2=O)C1CCOCC1
InChIInChI=1S/C13H18N2O2S/c1-15(9-5-7-17-8-6-9)13-14-12-10(16)3-2-4-11(12)18-13/h9H,2-8H2,1H3
InChIKeyAOWKQPRGCLHWRZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.28
Rot. Bonds2

About 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64976343) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64976343
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(c1nc2c(s1)CCCC2=O)C1CCOCC1
InChIInChI=1S/C13H18N2O2S/c1-15(9-5-7-17-8-6-9)13-14-12-10(16)3-2-4-11(12)18-13/h9H,2-8H2,1H3
InChIKeyAOWKQPRGCLHWRZ-UHFFFAOYSA-N
XLogP2.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64976343) is 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is CN(c1nc2c(s1)CCCC2=O)C1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is AOWKQPRGCLHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-15(9-5-7-17-8-6-9)13-14-12-10(16)3-2-4-11(12)18-13/h9H,2-8H2,1H3.
What are the key properties of 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 266.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-yl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64976343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).