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

C26H34N4OS — CID 56860389

IUPAC7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCC(NC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C26H34N4OS/c1-18(2)15-30-17-27-25-24(26(30)31)22-9-8-21(14-23(22)32-25)28-20-10-12-29(13-11-20)16-19-6-4-3-5-7-19/h3-7,17-18,20-21,28H,8-16H2,1-2H3
InChIKeyQJMWRYYZSLDRHC-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.23
Rot. Bonds6

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

7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 56860389) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID56860389
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCC(NC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C26H34N4OS/c1-18(2)15-30-17-27-25-24(26(30)31)22-9-8-21(14-23(22)32-25)28-20-10-12-29(13-11-20)16-19-6-4-3-5-7-19/h3-7,17-18,20-21,28H,8-16H2,1-2H3
InChIKeyQJMWRYYZSLDRHC-UHFFFAOYSA-N
XLogP4.23
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
7-(cyclooctylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45193016
2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-2-phenylacetonitrile
CID 121313631
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
(7R)-7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42472347
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92770281
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 56860389) is 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)Cn1cnc2sc3c(c2c1=O)CCC(NC1CCN(Cc2ccccc2)CC1)C3.
What is the InChIKey of 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QJMWRYYZSLDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-18(2)15-30-17-27-25-24(26(30)31)22-9-8-21(14-23(22)32-25)28-20-10-12-29(13-11-20)16-19-6-4-3-5-7-19/h3-7,17-18,20-21,28H,8-16H2,1-2H3.
What are the key properties of 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 450.65 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56860389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).