2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

C19H17ClN2O4S — CID 9291386

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O4S/c20-13-8-12(9-16-18(13)25-7-3-6-24-16)10-21-17(23)11-27-19-22-14-4-1-2-5-15(14)26-19/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,23)
InChIKeyPSRQHQKVHRXKPD-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.05
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (PubChem CID 9291386) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
PubChem CID9291386
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O4S/c20-13-8-12(9-16-18(13)25-7-3-6-24-16)10-21-17(23)11-27-19-22-14-4-1-2-5-15(14)26-19/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,23)
InChIKeyPSRQHQKVHRXKPD-UHFFFAOYSA-N
XLogP4.05
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9405679
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
CID 17484178
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78867432
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide
CID 33319012
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide (CID 9291386) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is O=C(CSc1nc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
The InChIKey is PSRQHQKVHRXKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-8-12(9-16-18(13)25-7-3-6-24-16)10-21-17(23)11-27-19-22-14-4-1-2-5-15(14)26-19/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide has a molecular weight of 404.88 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide is sourced from PubChem (CID 9291386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).