N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H18N2O3S — CID 52992580

IUPACN-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1ccsc1)Cc1ccccn1
InChIInChI=1S/C20H18N2O3S/c23-20(19-13-24-17-6-1-2-7-18(17)25-19)22(11-15-8-10-26-14-15)12-16-5-3-4-9-21-16/h1-10,14,19H,11-13H2
InChIKeyLZKMVGTXFNOVBH-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.51
Rot. Bonds5

About N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52992580) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52992580
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(C1COc2ccccc2O1)N(Cc1ccsc1)Cc1ccccn1
InChIInChI=1S/C20H18N2O3S/c23-20(19-13-24-17-6-1-2-7-18(17)25-19)22(11-15-8-10-26-14-15)12-16-5-3-4-9-21-16/h1-10,14,19H,11-13H2
InChIKeyLZKMVGTXFNOVBH-UHFFFAOYSA-N
XLogP3.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42778763
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 71960890
N-(2,4-difluorophenyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890519
N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42788283
N-benzyl-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18830920
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N-cyclopropyl-2-(pyridin-2-ylmethylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide
CID 51095235
(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41118382
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4583123
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42788285

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52992580) is N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(Cc1ccsc1)Cc1ccccn1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LZKMVGTXFNOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-20(19-13-24-17-6-1-2-7-18(17)25-19)22(11-15-8-10-26-14-15)12-16-5-3-4-9-21-16/h1-10,14,19H,11-13H2.
What are the key properties of N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52992580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).