2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H24N6OS — CID 135106525

IUPAC2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC4(CCc5cnc(C)nc54)C3)nc2s1
InChIInChI=1S/C20H24N6OS/c1-3-16-24-26-17(27)9-15(23-19(26)28-16)11-25-8-4-6-20(12-25)7-5-14-10-21-13(2)22-18(14)20/h9-10H,3-8,11-12H2,1-2H3
InChIKeyWTATYSDGBZCTCE-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.29
Rot. Bonds3

About 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135106525) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135106525
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3CCCC4(CCc5cnc(C)nc54)C3)nc2s1
InChIInChI=1S/C20H24N6OS/c1-3-16-24-26-17(27)9-15(23-19(26)28-16)11-25-8-4-6-20(12-25)7-5-14-10-21-13(2)22-18(14)20/h9-10H,3-8,11-12H2,1-2H3
InChIKeyWTATYSDGBZCTCE-UHFFFAOYSA-N
XLogP2.29
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 135118798
3,5-dimethyl-4-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-1,2-oxazole
CID 135120195
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022
1'-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164698052
1'-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164691339
1'-[(2-methoxy-3-pyridinyl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 163308924
2-methyl-1'-[[3-(trifluoromethoxy)phenyl]methyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 135108126
7-[(3-aminopiperidin-1-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 61295957
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92707154
2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135106525) is 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3CCCC4(CCc5cnc(C)nc54)C3)nc2s1.
What is the InChIKey of 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WTATYSDGBZCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-3-16-24-26-17(27)9-15(23-19(26)28-16)11-25-8-4-6-20(12-25)7-5-14-10-21-13(2)22-18(14)20/h9-10H,3-8,11-12H2,1-2H3.
What are the key properties of 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 396.52 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135106525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).