8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H21N5O2S — CID 118743929

IUPAC8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1
InChIInChI=1S/C16H21N5O2S/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14/h1-4,9H,5-8,10-13H2
InChIKeyFBNUQAWVBWLCDJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.04
Rot. Bonds3

About 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118743929) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118743929
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESc1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1
InChIInChI=1S/C16H21N5O2S/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14/h1-4,9H,5-8,10-13H2
InChIKeyFBNUQAWVBWLCDJ-UHFFFAOYSA-N
XLogP1.04
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118743929) is 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is c1cnc(N2CCOCC3(CN(Cc4nccs4)CCO3)C2)nc1.
What is the InChIKey of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is FBNUQAWVBWLCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-2-18-15(19-3-1)21-6-7-22-13-16(12-21)11-20(5-8-23-16)10-14-17-4-9-24-14/h1-4,9H,5-8,10-13H2.
What are the key properties of 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 347.44 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrimidin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118743929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).