3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one

C16H18N6O2S — CID 136533510

IUPAC3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C16H18N6O2S/c23-14(8-21-11-18-15-13(16(21)24)3-6-25-15)20-4-1-12(2-5-20)7-22-10-17-9-19-22/h3,6,9-12H,1-2,4-5,7-8H2
InChIKeyDGXZSLNRRUPHMK-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.99
Rot. Bonds4

About 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 136533510) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID136533510
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sccc2c1=O)N1CCC(Cn2cncn2)CC1
InChIInChI=1S/C16H18N6O2S/c23-14(8-21-11-18-15-13(16(21)24)3-6-25-15)20-4-1-12(2-5-20)7-22-10-17-9-19-22/h3,6,9-12H,1-2,4-5,7-8H2
InChIKeyDGXZSLNRRUPHMK-UHFFFAOYSA-N
XLogP0.99
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 55131726
1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119136795
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
3-methyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119256435
3-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 138023552
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 61410944
(2S)-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136713
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
3-[2-oxo-2-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 95586221
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one (CID 136533510) is 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2sccc2c1=O)N1CCC(Cn2cncn2)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DGXZSLNRRUPHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c23-14(8-21-11-18-15-13(16(21)24)3-6-25-15)20-4-1-12(2-5-20)7-22-10-17-9-19-22/h3,6,9-12H,1-2,4-5,7-8H2.
What are the key properties of 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 358.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136533510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).