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

C14H22N2O2S — CID 79895213

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(CNC2CCOC3(CCOCC3)C2)cs1
InChIInChI=1S/C14H22N2O2S/c1-11-16-13(10-19-11)9-15-12-2-5-18-14(8-12)3-6-17-7-4-14/h10,12,15H,2-9H2,1H3
InChIKeyDTWYIASPXHEPNW-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.27
Rot. Bonds3

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79895213) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79895213
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(CNC2CCOC3(CCOCC3)C2)cs1
InChIInChI=1S/C14H22N2O2S/c1-11-16-13(10-19-11)9-15-12-2-5-18-14(8-12)3-6-17-7-4-14/h10,12,15H,2-9H2,1H3
InChIKeyDTWYIASPXHEPNW-UHFFFAOYSA-N
XLogP2.27
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79895213) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1nc(CNC2CCOC3(CCOCC3)C2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is DTWYIASPXHEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-16-13(10-19-11)9-15-12-2-5-18-14(8-12)3-6-17-7-4-14/h10,12,15H,2-9H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 282.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).