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

C22H23N3O3S — CID 40709779

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3S/c26-21(14-29-22-23-16-5-1-2-6-17(16)24-22)25-10-3-7-18(25)15-8-9-19-20(13-15)28-12-4-11-27-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H,23,24)/t18-/m0/s1
InChIKeyYVZOJPMVSAHPHR-SFHVURJKSA-N
MW409.51 g/mol
LogP4.18
Rot. Bonds4

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

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 40709779) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID40709779
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N3O3S/c26-21(14-29-22-23-16-5-1-2-6-17(16)24-22)25-10-3-7-18(25)15-8-9-19-20(13-15)28-12-4-11-27-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H,23,24)/t18-/m0/s1
InChIKeyYVZOJPMVSAHPHR-SFHVURJKSA-N
XLogP4.18
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39804399
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 39803483
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46811165
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
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-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
6-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135930574
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 40709779) is 2-(1H-benzimidazol-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-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YVZOJPMVSAHPHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-21(14-29-22-23-16-5-1-2-6-17(16)24-22)25-10-3-7-18(25)15-8-9-19-20(13-15)28-12-4-11-27-19/h1-2,5-6,8-9,13,18H,3-4,7,10-12,14H2,(H,23,24)/t18-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 40709779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).