N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

C21H18N2O3S — CID 38220831

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-20(23-13-15-14-25-18-10-4-5-11-19(18)26-15)17-9-6-12-22-21(17)27-16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,23,24)/t15-/m0/s1
InChIKeyHDIRPIWTIZREJS-HNNXBMFYSA-N
MW378.45 g/mol
LogP3.80
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 38220831) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID38220831
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-20(23-13-15-14-25-18-10-4-5-11-19(18)26-15)17-9-6-12-22-21(17)27-16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,23,24)/t15-/m0/s1
InChIKeyHDIRPIWTIZREJS-HNNXBMFYSA-N
XLogP3.80
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293120
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
CID 120820643
2-(3,4-dimethylphenyl)sulfanyl-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 75404318
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide (CID 38220831) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is HDIRPIWTIZREJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-20(23-13-15-14-25-18-10-4-5-11-19(18)26-15)17-9-6-12-22-21(17)27-16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,23,24)/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 38220831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).