2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H33N3OS — CID 118728512

IUPAC2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCCN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H33N3OS/c1-18-19(2)30-25-23(18)24(29)26-22(27-25)11-7-4-8-14-28-15-12-21(13-16-28)17-20-9-5-3-6-10-20/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,26,27,29)
InChIKeySGQOVLUMNHAQHS-UHFFFAOYSA-N
MW423.63 g/mol
LogP5.27
Rot. Bonds8

About 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 118728512) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID118728512
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCCCCN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H33N3OS/c1-18-19(2)30-25-23(18)24(29)26-22(27-25)11-7-4-8-14-28-15-12-21(13-16-28)17-20-9-5-3-6-10-20/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,26,27,29)
InChIKeySGQOVLUMNHAQHS-UHFFFAOYSA-N
XLogP5.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5,6-dimethyl-2-[5-(4-phenylpiperazin-1-yl)pentyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728510
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
2-[5-(4-benzylpiperazin-1-yl)pentyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 118728511
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 66737741
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
1-benzoyl-N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-2-carboxamide
CID 131927568
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
5,6-dimethyl-2-[(3-morpholin-4-ylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39148739
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886753
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 118728512) is 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCCCCN3CCC(Cc4ccccc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SGQOVLUMNHAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-18-19(2)30-25-23(18)24(29)26-22(27-25)11-7-4-8-14-28-15-12-21(13-16-28)17-20-9-5-3-6-10-20/h3,5-6,9-10,21H,4,7-8,11-17H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118728512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).