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

C22H24ClN3OS — CID 45220930

IUPAC3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)CC(N1CCCCC1)CC3
InChIInChI=1S/C22H24ClN3OS/c23-16-6-4-5-15(11-16)13-26-14-24-21-20(22(26)27)18-8-7-17(12-19(18)28-21)25-9-2-1-3-10-25/h4-6,11,14,17H,1-3,7-10,12-13H2
InChIKeyAGDCRHXDTOADRS-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.50
Rot. Bonds3

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

3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45220930) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45220930
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)CC(N1CCCCC1)CC3
InChIInChI=1S/C22H24ClN3OS/c23-16-6-4-5-15(11-16)13-26-14-24-21-20(22(26)27)18-8-7-17(12-19(18)28-21)25-9-2-1-3-10-25/h4-6,11,14,17H,1-3,7-10,12-13H2
InChIKeyAGDCRHXDTOADRS-UHFFFAOYSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45220930) is 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1cccc(Cl)c1)CC(N1CCCCC1)CC3.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is AGDCRHXDTOADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c23-16-6-4-5-15(11-16)13-26-14-24-21-20(22(26)27)18-8-7-17(12-19(18)28-21)25-9-2-1-3-10-25/h4-6,11,14,17H,1-3,7-10,12-13H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 413.97 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45220930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).