2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

C22H22N2O4S — CID 9361021

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N2O4S/c25-21(14-29-22-23-16-5-1-2-7-18(16)28-22)24-10-3-6-17(24)15-8-9-19-20(13-15)27-12-4-11-26-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1
InChIKeyWLNDZQYXQGVRAH-KRWDZBQOSA-N
MW410.50 g/mol
LogP4.44
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 9361021) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID9361021
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22N2O4S/c25-21(14-29-22-23-16-5-1-2-7-18(16)28-22)24-10-3-6-17(24)15-8-9-19-20(13-15)27-12-4-11-26-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1
InChIKeyWLNDZQYXQGVRAH-KRWDZBQOSA-N
XLogP4.44
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40986664
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41194186
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17496853
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39806555
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 18097487
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 9361021) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WLNDZQYXQGVRAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-21(14-29-22-23-16-5-1-2-7-18(16)28-22)24-10-3-6-17(24)15-8-9-19-20(13-15)27-12-4-11-26-19/h1-2,5,7-9,13,17H,3-4,6,10-12,14H2/t17-/m0/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 9361021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).