(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol

C19H25N3OS — CID 135118424

IUPAC(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@]12CCCN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C19H25N3OS/c23-15-7-3-8-19(15)9-4-10-22(11-19)17-16-13-5-1-2-6-14(13)24-18(16)21-12-20-17/h12,15,23H,1-11H2/t15-,19-/m1/s1
InChIKeyQYPPDOGIUIAWQA-DNVCBOLYSA-N
MW343.50 g/mol
LogP3.70
Rot. Bonds1

About (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol

(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol (PubChem CID 135118424) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
PubChem CID135118424
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@]12CCCN(c1ncnc3sc4c(c13)CCCC4)C2
InChIInChI=1S/C19H25N3OS/c23-15-7-3-8-19(15)9-4-10-22(11-19)17-16-13-5-1-2-6-14(13)24-18(16)21-12-20-17/h12,15,23H,1-11H2/t15-,19-/m1/s1
InChIKeyQYPPDOGIUIAWQA-DNVCBOLYSA-N
XLogP3.70
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol with MolForge

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Related Compounds

(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 133497842
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2576052
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133422933
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
2-ethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 43055518
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol (CID 135118424) is (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol is O[C@@H]1CCC[C@]12CCCN(c1ncnc3sc4c(c13)CCCC4)C2.
What is the InChIKey of (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol?
The InChIKey is QYPPDOGIUIAWQA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-15-7-3-8-19(15)9-4-10-22(11-19)17-16-13-5-1-2-6-14(13)24-18(16)21-12-20-17/h12,15,23H,1-11H2/t15-,19-/m1/s1.
What are the key properties of (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol?
(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol has a molecular weight of 343.50 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 135118424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).