2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile

C22H22N4O2S — CID 135247928

IUPAC2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCCC(=O)c1cc2nc(N3CCCCC3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C22H22N4O2S/c1-2-18(27)19-12-17-20(29-19)21(28)26(14-16-9-5-4-8-15(16)13-23)22(24-17)25-10-6-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11,14H2,1H3
InChIKeyZMUMRGKANLDROF-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.96
Rot. Bonds5

About 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile

2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile (PubChem CID 135247928) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
PubChem CID135247928
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
SMILESCCC(=O)c1cc2nc(N3CCCCC3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C22H22N4O2S/c1-2-18(27)19-12-17-20(29-19)21(28)26(14-16-9-5-4-8-15(16)13-23)22(24-17)25-10-6-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11,14H2,1H3
InChIKeyZMUMRGKANLDROF-UHFFFAOYSA-N
XLogP3.96
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 135248006
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 123752519
2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 135248001
3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
CID 123900067
(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
CID 135236351
2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
CID 135247950
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 135236379
tert-butyl N-[(3S)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 162570347
2-[(6-fluoro-7-morpholin-4-yl-4-oxo-2-piperidin-1-ylquinazolin-3-yl)methyl]benzonitrile
CID 142948372
5-hydroxy-2-[[4-oxo-2-piperidin-1-yl-7-(trifluoromethyl)thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 123771054

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile (CID 135247928) is 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile is CCC(=O)c1cc2nc(N3CCCCC3)n(Cc3ccccc3C#N)c(=O)c2s1.
What is the InChIKey of 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
The InChIKey is ZMUMRGKANLDROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-18(27)19-12-17-20(29-19)21(28)26(14-16-9-5-4-8-15(16)13-23)22(24-17)25-10-6-3-7-11-25/h4-5,8-9,12H,2-3,6-7,10-11,14H2,1H3.
What are the key properties of 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile?
2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile has a molecular weight of 406.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 135247928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).