N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C17H22N4OS — CID 118743776

IUPACN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESc1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1
InChIInChI=1S/C17H22N4OS/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20)
InChIKeyWGNWCJZXCFZPBC-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.77
Rot. Bonds4

About N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 118743776) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound NameN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID118743776
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESc1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1
InChIInChI=1S/C17H22N4OS/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20)
InChIKeyWGNWCJZXCFZPBC-UHFFFAOYSA-N
XLogP2.77
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 118743776) is N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is c1cnc(NC2COC3(CCN(Cc4cccs4)CC3)C2)nc1.
What is the InChIKey of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is WGNWCJZXCFZPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-15(23-10-1)12-21-8-4-17(5-9-21)11-14(13-22-17)20-16-18-6-2-7-19-16/h1-3,6-7,10,14H,4-5,8-9,11-13H2,(H,18,19,20).
What are the key properties of N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 330.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 118743776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).