3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

C23H32N4O3S — CID 3526239

IUPAC3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCCC2C)sc2ncn(CC(=O)N3CC(C)CC(C)C3)c(=O)c12
InChIInChI=1S/C23H32N4O3S/c1-14-9-15(2)11-25(10-14)18(28)12-26-13-24-21-19(22(26)29)17(4)20(31-21)23(30)27-8-6-5-7-16(27)3/h13-16H,5-12H2,1-4H3
InChIKeyPNDMFRSWBPXOAG-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.29
Rot. Bonds3

About 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 3526239) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID3526239
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCCCC2C)sc2ncn(CC(=O)N3CC(C)CC(C)C3)c(=O)c12
InChIInChI=1S/C23H32N4O3S/c1-14-9-15(2)11-25(10-14)18(28)12-26-13-24-21-19(22(26)29)17(4)20(31-21)23(30)27-8-6-5-7-16(27)3/h13-16H,5-12H2,1-4H3
InChIKeyPNDMFRSWBPXOAG-UHFFFAOYSA-N
XLogP3.29
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(3-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3604620
5,6-dimethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 6938222
N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5240345
N-(2-methoxyphenyl)-2-[5-methyl-6-(2-methylpiperidine-1-carbonyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072117
5-methyl-6-(4-methylpiperidine-1-carbonyl)-3-(2-morpholin-4-yl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 22330657
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 92715237
3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 92715236
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649
6-(3,5-dimethylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4085132
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one (CID 3526239) is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCCCC2C)sc2ncn(CC(=O)N3CC(C)CC(C)C3)c(=O)c12.
What is the InChIKey of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PNDMFRSWBPXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-14-9-15(2)11-25(10-14)18(28)12-26-13-24-21-19(22(26)29)17(4)20(31-21)23(30)27-8-6-5-7-16(27)3/h13-16H,5-12H2,1-4H3.
What are the key properties of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 444.60 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3526239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).