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

C17H28N2O2S — CID 70743736

IUPACN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCC(C)c1nc(CN(C)C2CCOC3(CCOCC3)C2)cs1
InChIInChI=1S/C17H28N2O2S/c1-13(2)16-18-14(12-22-16)11-19(3)15-4-7-21-17(10-15)5-8-20-9-6-17/h12-13,15H,4-11H2,1-3H3
InChIKeyJLWPKYOPZOGJDK-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.43
Rot. Bonds4

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

N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70743736) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70743736
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCC(C)c1nc(CN(C)C2CCOC3(CCOCC3)C2)cs1
InChIInChI=1S/C17H28N2O2S/c1-13(2)16-18-14(12-22-16)11-19(3)15-4-7-21-17(10-15)5-8-20-9-6-17/h12-13,15H,4-11H2,1-3H3
InChIKeyJLWPKYOPZOGJDK-UHFFFAOYSA-N
XLogP3.43
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70743736) is N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is CC(C)c1nc(CN(C)C2CCOC3(CCOCC3)C2)cs1.
What is the InChIKey of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is JLWPKYOPZOGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13(2)16-18-14(12-22-16)11-19(3)15-4-7-21-17(10-15)5-8-20-9-6-17/h12-13,15H,4-11H2,1-3H3.
What are the key properties of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 324.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70743736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).