(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C18H28N2O2S — CID 96572658

IUPAC(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC1CCc2sc(CCN[C@H]3CCOC4(CCOCC4)C3)nc2C1
InChIInChI=1S/C18H28N2O2S/c1-2-4-16-15(3-1)20-17(23-16)5-9-19-14-6-10-22-18(13-14)7-11-21-12-8-18/h14,19H,1-13H2/t14-/m0/s1
InChIKeyQMBKTEJMHBGRCV-AWEZNQCLSA-N
MW336.50 g/mol
LogP2.88
Rot. Bonds4

About (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96572658) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96572658
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC1CCc2sc(CCN[C@H]3CCOC4(CCOCC4)C3)nc2C1
InChIInChI=1S/C18H28N2O2S/c1-2-4-16-15(3-1)20-17(23-16)5-9-19-14-6-10-22-18(13-14)7-11-21-12-8-18/h14,19H,1-13H2/t14-/m0/s1
InChIKeyQMBKTEJMHBGRCV-AWEZNQCLSA-N
XLogP2.88
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96572658) is (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is C1CCc2sc(CCN[C@H]3CCOC4(CCOCC4)C3)nc2C1.
What is the InChIKey of (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is QMBKTEJMHBGRCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-2-4-16-15(3-1)20-17(23-16)5-9-19-14-6-10-22-18(13-14)7-11-21-12-8-18/h14,19H,1-13H2/t14-/m0/s1.
What are the key properties of (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 336.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96572658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).