(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

C17H22N4OS — CID 97472314

IUPAC(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESc1cnc(N2CC[C@@]3(COCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS/c1-3-15(23-10-1)11-20-8-9-22-14-17(12-20)4-7-21(13-17)16-18-5-2-6-19-16/h1-3,5-6,10H,4,7-9,11-14H2/t17-/m0/s1
InChIKeyJPCSGPBGCBAGAH-KRWDZBQOSA-N
MW330.46 g/mol
LogP2.27
Rot. Bonds3

About (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane

(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (PubChem CID 97472314) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.

Molecular Properties

Compound Name(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
PubChem CID97472314
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
SMILESc1cnc(N2CC[C@@]3(COCCN(Cc4cccs4)C3)C2)nc1
InChIInChI=1S/C17H22N4OS/c1-3-15(23-10-1)11-20-8-9-22-14-17(12-20)4-7-21(13-17)16-18-5-2-6-19-16/h1-3,5-6,10H,4,7-9,11-14H2/t17-/m0/s1
InChIKeyJPCSGPBGCBAGAH-KRWDZBQOSA-N
XLogP2.27
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-10-(pyridin-2-ylmethyl)-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472200
(5S)-2,10-di(pyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385039
(6S)-11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494805
(5R)-10-[(4-methoxyphenyl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385034
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078
10-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646488
10-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660491
10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646878
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384929
11-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131652756
(6S)-11-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494953

Frequently Asked Questions

What is the IUPAC name of (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The IUPAC name of (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane (CID 97472314) is (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane.
What is the SMILES notation for (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The canonical SMILES for (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is c1cnc(N2CC[C@@]3(COCCN(Cc4cccs4)C3)C2)nc1.
What is the InChIKey of (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
The InChIKey is JPCSGPBGCBAGAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-15(23-10-1)11-20-8-9-22-14-17(12-20)4-7-21(13-17)16-18-5-2-6-19-16/h1-3,5-6,10H,4,7-9,11-14H2/t17-/m0/s1.
What are the key properties of (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane?
(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane has a molecular weight of 330.46 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane is sourced from PubChem (CID 97472314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).