1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione

C18H21N5O3S — CID 91948252

IUPAC1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
SMILESCc1ccsc1C(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C18H21N5O3S/c1-10-6-8-27-13(10)17(25)23-7-4-5-11(9-23)14-19-12-15(20-14)21(2)18(26)22(3)16(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,20)
InChIKeyUPXHVCWPTCICCH-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.35
Rot. Bonds2

About 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione (PubChem CID 91948252) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
PubChem CID91948252
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
SMILESCc1ccsc1C(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C18H21N5O3S/c1-10-6-8-27-13(10)17(25)23-7-4-5-11(9-23)14-19-12-15(20-14)21(2)18(26)22(3)16(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,20)
InChIKeyUPXHVCWPTCICCH-UHFFFAOYSA-N
XLogP1.35
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948205
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948203
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
(3-methylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 127247570
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
(3-isoquinolin-3-ylpiperidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 110242641
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione (CID 91948252) is 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione is Cc1ccsc1C(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1.
What is the InChIKey of 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The InChIKey is UPXHVCWPTCICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-10-6-8-27-13(10)17(25)23-7-4-5-11(9-23)14-19-12-15(20-14)21(2)18(26)22(3)16(12)24/h6,8,11H,4-5,7,9H2,1-3H3,(H,19,20).
What are the key properties of 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione has a molecular weight of 387.47 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).