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

C19H25N3O2S — CID 51274481

IUPAC3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H25N3O2S/c1-13-6-4-5-10-22(13)16(23)9-11-21-12-20-18-17(19(21)24)14-7-2-3-8-15(14)25-18/h12-13H,2-11H2,1H3
InChIKeyAGZFYNAELCNDNE-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.13
Rot. Bonds3

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

3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 51274481) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID51274481
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H25N3O2S/c1-13-6-4-5-10-22(13)16(23)9-11-21-12-20-18-17(19(21)24)14-7-2-3-8-15(14)25-18/h12-13H,2-11H2,1H3
InChIKeyAGZFYNAELCNDNE-UHFFFAOYSA-N
XLogP3.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
N-[[1-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062824
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120572621
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111561156
3-[3-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 34493657
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
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
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119416192
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 51274481) is 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCCCN1C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AGZFYNAELCNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13-6-4-5-10-22(13)16(23)9-11-21-12-20-18-17(19(21)24)14-7-2-3-8-15(14)25-18/h12-13H,2-11H2,1H3.
What are the key properties of 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 359.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51274481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).