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

C14H20N2O2S — CID 63707013

IUPAC2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(CC1CCOCC1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C14H20N2O2S/c1-16(9-10-5-7-18-8-6-10)14-15-11-3-2-4-12(17)13(11)19-14/h10H,2-9H2,1H3
InChIKeyYOKLBSXFLVOMLY-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.52
Rot. Bonds3

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

2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 63707013) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID63707013
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCN(CC1CCOCC1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C14H20N2O2S/c1-16(9-10-5-7-18-8-6-10)14-15-11-3-2-4-12(17)13(11)19-14/h10H,2-9H2,1H3
InChIKeyYOKLBSXFLVOMLY-UHFFFAOYSA-N
XLogP2.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.52
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-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 63707013) is 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is CN(CC1CCOCC1)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is YOKLBSXFLVOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16(9-10-5-7-18-8-6-10)14-15-11-3-2-4-12(17)13(11)19-14/h10H,2-9H2,1H3.
What are the key properties of 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 280.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-ylmethyl)amino]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 63707013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).