2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide

C21H17ClN2O3S — CID 69016760

IUPAC2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide
SMILESO=C(CCl)Nc1ccc(Oc2ccc3c(c2)SCC(c2ccccc2)O3)nc1
InChIInChI=1S/C21H17ClN2O3S/c22-11-20(25)24-15-6-9-21(23-12-15)26-16-7-8-17-19(10-16)28-13-18(27-17)14-4-2-1-3-5-14/h1-10,12,18H,11,13H2,(H,24,25)
InChIKeyAADZAMMSGUWFEA-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.28
Rot. Bonds5

About 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide

2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide (PubChem CID 69016760) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide
PubChem CID69016760
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide
SMILESO=C(CCl)Nc1ccc(Oc2ccc3c(c2)SCC(c2ccccc2)O3)nc1
InChIInChI=1S/C21H17ClN2O3S/c22-11-20(25)24-15-6-9-21(23-12-15)26-16-7-8-17-19(10-16)28-13-18(27-17)14-4-2-1-3-5-14/h1-10,12,18H,11,13H2,(H,24,25)
InChIKeyAADZAMMSGUWFEA-UHFFFAOYSA-N
XLogP5.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]pyridine
CID 69020435
2-acetamido-N-[6-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]-3-pyridinyl]acetamide
CID 69017752
(2S)-2-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69015839
(4S)-4-amino-5-oxo-5-[[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]amino]pentanoic acid
CID 69016616
2-amino-3-methyl-N-[6-[[(2R)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]butanamide;hydrochloride
CID 69015094
2-methyl-1-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-3-pyridinyl]guanidine
CID 69015492
(2S)-2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 102374647
6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridine-3-carboxylic acid
CID 159522239
tert-butyl N-[3-methyl-1-oxo-1-[[6-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 69017055
6-[(5-chloro-2-pyridinyl)oxy]-2-phenyl-2,3-dihydrochromen-4-one
CID 69018063
2-chloro-N-(6-methoxy-3-pyridinyl)acetamide
CID 2561820
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55750200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide?
The IUPAC name of 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide (CID 69016760) is 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide?
The canonical SMILES for 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide is O=C(CCl)Nc1ccc(Oc2ccc3c(c2)SCC(c2ccccc2)O3)nc1.
What is the InChIKey of 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide?
The InChIKey is AADZAMMSGUWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c22-11-20(25)24-15-6-9-21(23-12-15)26-16-7-8-17-19(10-16)28-13-18(27-17)14-4-2-1-3-5-14/h1-10,12,18H,11,13H2,(H,24,25).
What are the key properties of 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide?
2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide has a molecular weight of 412.90 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[(2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-yl)oxy]-3-pyridinyl]acetamide is sourced from PubChem (CID 69016760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).