4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H25N3O2S2 — CID 7596584

IUPAC4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC1CCN(C(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)CC1
InChIInChI=1S/C20H25N3O2S2/c1-14-7-9-22(10-8-14)18(24)13-27-19-16-5-2-6-17(16)23(20(25)21-19)12-15-4-3-11-26-15/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyCGXJMCSUTMVXEB-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.19
Rot. Bonds5

About 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 7596584) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID7596584
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC1CCN(C(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)CC1
InChIInChI=1S/C20H25N3O2S2/c1-14-7-9-22(10-8-14)18(24)13-27-19-16-5-2-6-17(16)23(20(25)21-19)12-15-4-3-11-26-15/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyCGXJMCSUTMVXEB-UHFFFAOYSA-N
XLogP3.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596599
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677676
N-(3,5-dimethylphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677703
N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41089926
N-(2-methoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677739
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874721
ethyl 4-[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 41019263
1-(4-methylpiperidin-1-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylethanone
CID 4786666
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
ethyl 4-[2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 41245757
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995624

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 7596584) is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CC1CCN(C(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is CGXJMCSUTMVXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-14-7-9-22(10-8-14)18(24)13-27-19-16-5-2-6-17(16)23(20(25)21-19)12-15-4-3-11-26-15/h3-4,11,14H,2,5-10,12-13H2,1H3.
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 403.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7596584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).