4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C19H19N3O2S — CID 53230281

IUPAC4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCC(Cc3ccc4c(c3)OCO4)C2)c2ccsc2n1
InChIInChI=1S/C19H19N3O2S/c1-2-14(8-13-3-4-16-17(9-13)24-12-23-16)10-22(6-1)18-15-5-7-25-19(15)21-11-20-18/h3-5,7,9,11,14H,1-2,6,8,10,12H2
InChIKeyCQBCWAHICOLWIS-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.88
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 53230281) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID53230281
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCC(Cc3ccc4c(c3)OCO4)C2)c2ccsc2n1
InChIInChI=1S/C19H19N3O2S/c1-2-14(8-13-3-4-16-17(9-13)24-12-23-16)10-22(6-1)18-15-5-7-25-19(15)21-11-20-18/h3-5,7,9,11,14H,1-2,6,8,10,12H2
InChIKeyCQBCWAHICOLWIS-UHFFFAOYSA-N
XLogP3.88
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-methylphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53230258
4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 133342026
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-2-amine
CID 62588139
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-1-amine
CID 62587427
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 80679387
4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 133390610
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 26044226
N-methyl-N-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 154582771

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 53230281) is 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is c1nc(N2CCCC(Cc3ccc4c(c3)OCO4)C2)c2ccsc2n1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is CQBCWAHICOLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-14(8-13-3-4-16-17(9-13)24-12-23-16)10-22(6-1)18-15-5-7-25-19(15)21-11-20-18/h3-5,7,9,11,14H,1-2,6,8,10,12H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 353.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 53230281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).