3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide

C25H27N3O4S — CID 24647204

IUPAC3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C25H27N3O4S/c29-21(26-15-8-9-17-18(14-15)32-25(31-17)12-4-1-5-13-25)11-10-20-27-23(30)22-16-6-2-3-7-19(16)33-24(22)28-20/h8-9,14H,1-7,10-13H2,(H,26,29)(H,27,28,30)
InChIKeySTLIXTMKTQUASY-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.87
Rot. Bonds4

About 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide

3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide (PubChem CID 24647204) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide.

Molecular Properties

Compound Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
PubChem CID24647204
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C25H27N3O4S/c29-21(26-15-8-9-17-18(14-15)32-25(31-17)12-4-1-5-13-25)11-10-20-27-23(30)22-16-6-2-3-7-19(16)33-24(22)28-20/h8-9,14H,1-7,10-13H2,(H,26,29)(H,27,28,30)
InChIKeySTLIXTMKTQUASY-UHFFFAOYSA-N
XLogP4.87
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010297
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24594628
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930450
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide (CID 24647204) is 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide.
What is the SMILES notation for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The canonical SMILES for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The InChIKey is STLIXTMKTQUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-21(26-15-8-9-17-18(14-15)32-25(31-17)12-4-1-5-13-25)11-10-20-27-23(30)22-16-6-2-3-7-19(16)33-24(22)28-20/h8-9,14H,1-7,10-13H2,(H,26,29)(H,27,28,30).
What are the key properties of 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide has a molecular weight of 465.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide is sourced from PubChem (CID 24647204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).