1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C24H24N4O3S — CID 45166863

IUPAC1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H24N4O3S/c1-16-12-26-24(32-14-19-6-2-3-9-25-19)27-22(16)18-5-4-10-28(13-18)23(29)17-7-8-20-21(11-17)31-15-30-20/h2-3,6-9,11-12,18H,4-5,10,13-15H2,1H3
InChIKeyHPWOCKHELABSFZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.22
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 45166863) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID45166863
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H24N4O3S/c1-16-12-26-24(32-14-19-6-2-3-9-25-19)27-22(16)18-5-4-10-28(13-18)23(29)17-7-8-20-21(11-17)31-15-30-20/h2-3,6-9,11-12,18H,4-5,10,13-15H2,1H3
InChIKeyHPWOCKHELABSFZ-UHFFFAOYSA-N
XLogP4.22
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 45166863) is 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is HPWOCKHELABSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-12-26-24(32-14-19-6-2-3-9-25-19)27-22(16)18-5-4-10-28(13-18)23(29)17-7-8-20-21(11-17)31-15-30-20/h2-3,6-9,11-12,18H,4-5,10,13-15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45166863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).