N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

C18H28N2O2S — CID 75445047

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESCC(NCC1COC2(CCCCC2)O1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H28N2O2S/c1-13(17-20-15-7-3-4-8-16(15)23-17)19-11-14-12-21-18(22-14)9-5-2-6-10-18/h13-14,19H,2-12H2,1H3
InChIKeyRKULYURLJNUJLU-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.75
Rot. Bonds4

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (PubChem CID 75445047) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
PubChem CID75445047
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESCC(NCC1COC2(CCCCC2)O1)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H28N2O2S/c1-13(17-20-15-7-3-4-8-16(15)23-17)19-11-14-12-21-18(22-14)9-5-2-6-10-18/h13-14,19H,2-12H2,1H3
InChIKeyRKULYURLJNUJLU-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (CID 75445047) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is CC(NCC1COC2(CCCCC2)O1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is RKULYURLJNUJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(17-20-15-7-3-4-8-16(15)23-17)19-11-14-12-21-18(22-14)9-5-2-6-10-18/h13-14,19H,2-12H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 336.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 75445047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).