2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H30N4O3S — CID 86825521

IUPAC2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)N(C)CC(=O)N4CCC(O)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H30N4O3S/c1-12-4-5-15-16(10-12)29-21-18(15)20(28)22-19(23-21)13(2)24(3)11-17(27)25-8-6-14(26)7-9-25/h12-14,26H,4-11H2,1-3H3,(H,22,23,28)
InChIKeyVJSXQPFBFQANKM-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.09
Rot. Bonds4

About 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 86825521) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID86825521
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(C(C)N(C)CC(=O)N4CCC(O)CC4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H30N4O3S/c1-12-4-5-15-16(10-12)29-21-18(15)20(28)22-19(23-21)13(2)24(3)11-17(27)25-8-6-14(26)7-9-25/h12-14,26H,4-11H2,1-3H3,(H,22,23,28)
InChIKeyVJSXQPFBFQANKM-UHFFFAOYSA-N
XLogP2.09
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

N-methyl-2-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]acetamide
CID 78826587
(7S)-2-[(1S)-1-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31481004
3-[methyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]propanoic acid;hydrochloride
CID 119911682
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 111332520
7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17493397
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
N-ethyl-2-[ethyl-[1-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]amino]acetamide
CID 78795287
(7R)-7-methyl-2-[(1R)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41103213
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18082851
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 86825521) is 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)N(C)CC(=O)N4CCC(O)CC4)[nH]c(=O)c23)C1.
What is the InChIKey of 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VJSXQPFBFQANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-12-4-5-15-16(10-12)29-21-18(15)20(28)22-19(23-21)13(2)24(3)11-17(27)25-8-6-14(26)7-9-25/h12-14,26H,4-11H2,1-3H3,(H,22,23,28).
What are the key properties of 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 418.56 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-methylamino]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86825521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).