2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C17H26N2OS2 — CID 84595467

IUPAC2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)C(NC1CCOC3(CCSC3)C1)CCC2
InChIInChI=1S/C17H26N2OS2/c1-2-15-19-14-5-3-4-13(16(14)22-15)18-12-6-8-20-17(10-12)7-9-21-11-17/h12-13,18H,2-11H2,1H3
InChIKeyJYKOGVDIACCCQT-UHFFFAOYSA-N
MW338.54 g/mol
LogP3.73
Rot. Bonds3

About 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 84595467) has the molecular formula C17H26N2OS2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID84595467
Molecular FormulaC17H26N2OS2
Molecular Weight338.54 g/mol
Exact Mass338.15
IUPAC Name2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)C(NC1CCOC3(CCSC3)C1)CCC2
InChIInChI=1S/C17H26N2OS2/c1-2-15-19-14-5-3-4-13(16(14)22-15)18-12-6-8-20-17(10-12)7-9-21-11-17/h12-13,18H,2-11H2,1H3
InChIKeyJYKOGVDIACCCQT-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 84595467) is 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCc1nc2c(s1)C(NC1CCOC3(CCSC3)C1)CCC2.
What is the InChIKey of 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is JYKOGVDIACCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS2/c1-2-15-19-14-5-3-4-13(16(14)22-15)18-12-6-8-20-17(10-12)7-9-21-11-17/h12-13,18H,2-11H2,1H3.
What are the key properties of 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 338.54 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 84595467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).