1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C23H25N3O4S — CID 39803483

IUPAC1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-28-16-6-7-17-18(13-16)25-23(24-17)31-14-22(27)26-9-2-4-19(26)15-5-8-20-21(12-15)30-11-3-10-29-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyHACVBDRZMDDGTN-IBGZPJMESA-N
MW439.54 g/mol
LogP4.19
Rot. Bonds5

About 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 39803483) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID39803483
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-28-16-6-7-17-18(13-16)25-23(24-17)31-14-22(27)26-9-2-4-19(26)15-5-8-20-21(12-15)30-11-3-10-29-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyHACVBDRZMDDGTN-IBGZPJMESA-N
XLogP4.19
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone with MolForge

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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
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
CID 42894502
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
(5R)-3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-ethyl-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 39954602
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2650081
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17430108
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 112766874

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 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) is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc2nc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)[nH]c2c1.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is HACVBDRZMDDGTN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-28-16-6-7-17-18(13-16)25-23(24-17)31-14-22(27)26-9-2-4-19(26)15-5-8-20-21(12-15)30-11-3-10-29-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 439.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 39803483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).