N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C17H16N2O3S — CID 17423774

IUPACN-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1=COCCO1
InChIInChI=1S/C17H16N2O3S/c20-17(16-11-21-8-9-22-16)19-14-3-5-15(6-4-14)23-12-13-2-1-7-18-10-13/h1-7,10-11H,8-9,12H2,(H,19,20)
InChIKeyRTFMBGXJUTTZIJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.20
Rot. Bonds5

About N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 17423774) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID17423774
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1=COCCO1
InChIInChI=1S/C17H16N2O3S/c20-17(16-11-21-8-9-22-16)19-14-3-5-15(6-4-14)23-12-13-2-1-7-18-10-13/h1-7,10-11H,8-9,12H2,(H,19,20)
InChIKeyRTFMBGXJUTTZIJ-UHFFFAOYSA-N
XLogP3.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 36542695
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 112805152
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]imidazole-4-carboxamide
CID 36542645
4-(5-methylpyrazol-1-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 46669066
5,7-dimethyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 39985596
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 17423774) is N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(SCc2cccnc2)cc1)C1=COCCO1.
What is the InChIKey of N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is RTFMBGXJUTTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(16-11-21-8-9-22-16)19-14-3-5-15(6-4-14)23-12-13-2-1-7-18-10-13/h1-7,10-11H,8-9,12H2,(H,19,20).
What are the key properties of N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 17423774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).