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

C22H25N3OS — CID 155807572

IUPAC2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCC(Cc3ccccc3)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C22H25N3OS/c26-20-19-17-8-4-5-9-18(17)27-21(19)24-22(23-20)25-12-10-16(11-13-25)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,23,24,26)
InChIKeyZELASVBPLOGYBH-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.32
Rot. Bonds3

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

2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 155807572) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID155807572
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCC(Cc3ccccc3)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C22H25N3OS/c26-20-19-17-8-4-5-9-18(17)27-21(19)24-22(23-20)25-12-10-16(11-13-25)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,23,24,26)
InChIKeyZELASVBPLOGYBH-UHFFFAOYSA-N
XLogP4.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2653967
4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 15993009
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46952289
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2438978
2-[(2-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7575530
1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 147321423

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 155807572) is 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(N2CCC(Cc3ccccc3)CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZELASVBPLOGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-20-19-17-8-4-5-9-18(17)27-21(19)24-22(23-20)25-12-10-16(11-13-25)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,23,24,26).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155807572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).