(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C18H20N2O3S — CID 95160511

IUPAC(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCOCCN(Cc1ccccn1)C(=O)[C@H]1CSc2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-22-11-10-20(12-14-6-4-5-9-19-14)18(21)16-13-24-17-8-3-2-7-15(17)23-16/h2-9,16H,10-13H2,1H3/t16-/m1/s1
InChIKeyXGOZOLSOKQBHJL-MRXNPFEDSA-N
MW344.44 g/mol
LogP2.61
Rot. Bonds6

About (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 95160511) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID95160511
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCOCCN(Cc1ccccn1)C(=O)[C@H]1CSc2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-22-11-10-20(12-14-6-4-5-9-19-14)18(21)16-13-24-17-8-3-2-7-15(17)23-16/h2-9,16H,10-13H2,1H3/t16-/m1/s1
InChIKeyXGOZOLSOKQBHJL-MRXNPFEDSA-N
XLogP2.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 60952650
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CID 61242497
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 61242673
(2R)-N-(2-methoxyethyl)-1-methyl-N-(pyridin-2-ylmethyl)azepane-2-carboxamide
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4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993144
2-amino-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)pentanamide
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2,2-difluoro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)acetamide
CID 103515208
3-bromo-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61244876
5-bromo-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61074717
2-chloro-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 61052507
3-(tert-butylamino)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 60953797

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 95160511) is (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is COCCN(Cc1ccccn1)C(=O)[C@H]1CSc2ccccc2O1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is XGOZOLSOKQBHJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-11-10-20(12-14-6-4-5-9-19-14)18(21)16-13-24-17-8-3-2-7-15(17)23-16/h2-9,16H,10-13H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 95160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).