3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

C18H24ClN5O2S — CID 120869269

IUPAC3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCNC(C)Cc1noc(CCn2cnc3sc4c(c3c2=O)CCCC4)n1.Cl
InChIInChI=1S/C18H23N5O2S.ClH/c1-11(19-2)9-14-21-15(25-22-14)7-8-23-10-20-17-16(18(23)24)12-5-3-4-6-13(12)26-17;/h10-11,19H,3-9H2,1-2H3;1H
InChIKeyRHBVPWHIESHVIR-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.53
Rot. Bonds6

About 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 120869269) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID120869269
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCNC(C)Cc1noc(CCn2cnc3sc4c(c3c2=O)CCCC4)n1.Cl
InChIInChI=1S/C18H23N5O2S.ClH/c1-11(19-2)9-14-21-15(25-22-14)7-8-23-10-20-17-16(18(23)24)12-5-3-4-6-13(12)26-17;/h10-11,19H,3-9H2,1-2H3;1H
InChIKeyRHBVPWHIESHVIR-UHFFFAOYSA-N
XLogP2.53
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride with MolForge

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Related Compounds

5,6-dimethyl-3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 120866960
3-[2-(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 1075277
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
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39805308
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
3-methyl-N-[4-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 46541554
11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55584302
11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (CID 120869269) is 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is CNC(C)Cc1noc(CCn2cnc3sc4c(c3c2=O)CCCC4)n1.Cl.
What is the InChIKey of 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is RHBVPWHIESHVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.ClH/c1-11(19-2)9-14-21-15(25-22-14)7-8-23-10-20-17-16(18(23)24)12-5-3-4-6-13(12)26-17;/h10-11,19H,3-9H2,1-2H3;1H.
What are the key properties of 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?
3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 120869269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).