6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one

C25H25N3OS — CID 137298684

IUPAC6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one
SMILESCc1ccc2nc(C3CCN(Cc4cccc(-c5ccsc5)c4)CC3)[nH]c(=O)c2c1
InChIInChI=1S/C25H25N3OS/c1-17-5-6-23-22(13-17)25(29)27-24(26-23)19-7-10-28(11-8-19)15-18-3-2-4-20(14-18)21-9-12-30-16-21/h2-6,9,12-14,16,19H,7-8,10-11,15H2,1H3,(H,26,27,29)
InChIKeyOMKQPTHHYAEVSF-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.34
Rot. Bonds4

About 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one

6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one (PubChem CID 137298684) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one
PubChem CID137298684
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one
SMILESCc1ccc2nc(C3CCN(Cc4cccc(-c5ccsc5)c4)CC3)[nH]c(=O)c2c1
InChIInChI=1S/C25H25N3OS/c1-17-5-6-23-22(13-17)25(29)27-24(26-23)19-7-10-28(11-8-19)15-18-3-2-4-20(14-18)21-9-12-30-16-21/h2-6,9,12-14,16,19H,7-8,10-11,15H2,1H3,(H,26,27,29)
InChIKeyOMKQPTHHYAEVSF-UHFFFAOYSA-N
XLogP5.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(1-ethylpiperidin-4-yl)-6-methyl-3H-quinazolin-4-one
CID 137298702
2-cyclopropyl-6-methyl-3H-quinazolin-4-one
CID 136578643
3-[[4-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 137298681
3-[[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 137298672
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 3548276
3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 134790070
4-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379737
4-pyridin-3-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136816113
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-6-methyl-1H-benzimidazole
CID 51137097
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136816477
4-(1-methylsulfonylpiperidin-3-yl)-2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797232

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one (CID 137298684) is 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one is Cc1ccc2nc(C3CCN(Cc4cccc(-c5ccsc5)c4)CC3)[nH]c(=O)c2c1.
What is the InChIKey of 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one?
The InChIKey is OMKQPTHHYAEVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-17-5-6-23-22(13-17)25(29)27-24(26-23)19-7-10-28(11-8-19)15-18-3-2-4-20(14-18)21-9-12-30-16-21/h2-6,9,12-14,16,19H,7-8,10-11,15H2,1H3,(H,26,27,29).
What are the key properties of 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one?
6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one has a molecular weight of 415.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[1-[(3-thiophen-3-ylphenyl)methyl]piperidin-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).