3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H22N4O2S — CID 46529327

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCc1noc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)n1
InChIInChI=1S/C18H22N4O2S/c1-3-4-5-14-20-15(24-21-14)9-22-10-19-17-16(18(22)23)12-7-6-11(2)8-13(12)25-17/h10-11H,3-9H2,1-2H3
InChIKeyCAROQNBDXCPFPR-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.36
Rot. Bonds5

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46529327) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46529327
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCc1noc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)n1
InChIInChI=1S/C18H22N4O2S/c1-3-4-5-14-20-15(24-21-14)9-22-10-19-17-16(18(22)23)12-7-6-11(2)8-13(12)25-17/h10-11H,3-9H2,1-2H3
InChIKeyCAROQNBDXCPFPR-UHFFFAOYSA-N
XLogP3.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7R)-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39733120
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
7-methyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55578168
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7S)-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 38848905
(7S)-3-[(4-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1189384
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7S)-7-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8750487
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46529327) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCc1noc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CAROQNBDXCPFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-4-5-14-20-15(24-21-14)9-22-10-19-17-16(18(22)23)12-7-6-11(2)8-13(12)25-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46529327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).