N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine

C16H20N2O2S — CID 70778453

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NC3CCOC4(CCOCC4)C3)nc2c1
InChIInChI=1S/C16H20N2O2S/c1-2-4-14-13(3-1)18-15(21-14)17-12-5-8-20-16(11-12)6-9-19-10-7-16/h1-4,12H,5-11H2,(H,17,18)
InChIKeyCFRUGQOMNWHVPA-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.44
Rot. Bonds2

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 70778453) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
PubChem CID70778453
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NC3CCOC4(CCOCC4)C3)nc2c1
InChIInChI=1S/C16H20N2O2S/c1-2-4-14-13(3-1)18-15(21-14)17-12-5-8-20-16(11-12)6-9-19-10-7-16/h1-4,12H,5-11H2,(H,17,18)
InChIKeyCFRUGQOMNWHVPA-UHFFFAOYSA-N
XLogP3.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine (CID 70778453) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine is c1ccc2sc(NC3CCOC4(CCOCC4)C3)nc2c1.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is CFRUGQOMNWHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-4-14-13(3-1)18-15(21-14)17-12-5-8-20-16(11-12)6-9-19-10-7-16/h1-4,12H,5-11H2,(H,17,18).
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 304.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 70778453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).