2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C24H29N3O4S — CID 45210236

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H29N3O4S/c1-16-13-25-24(32-15-19-5-3-9-29-19)26-22(16)18-4-2-8-27(14-18)23(28)17-6-7-20-21(12-17)31-11-10-30-20/h6-7,12-13,18-19H,2-5,8-11,14-15H2,1H3
InChIKeyODZMOLXWLUVSSW-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.85
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 45210236) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID45210236
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C24H29N3O4S/c1-16-13-25-24(32-15-19-5-3-9-29-19)26-22(16)18-4-2-8-27(14-18)23(28)17-6-7-20-21(12-17)31-11-10-30-20/h6-7,12-13,18-19H,2-5,8-11,14-15H2,1H3
InChIKeyODZMOLXWLUVSSW-UHFFFAOYSA-N
XLogP3.85
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-[5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 42419080
4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45240724
1-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45232458
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670177
[3-[4-(6-amino-3-pyridinyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 110264819
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
1,3-benzodioxol-5-yl-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 7396220
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 45210236) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cnc(SCC2CCCO2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is ODZMOLXWLUVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-16-13-25-24(32-15-19-5-3-9-29-19)26-22(16)18-4-2-8-27(14-18)23(28)17-6-7-20-21(12-17)31-11-10-30-20/h6-7,12-13,18-19H,2-5,8-11,14-15H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45210236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).