1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone

C24H33N3O3S — CID 60519470

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)n(CC(C)C)c1C
InChIInChI=1S/C24H33N3O3S/c1-16(2)14-27-18(4)17(3)25-24(27)31-15-23(28)26-10-5-7-20(26)19-8-9-21-22(13-19)30-12-6-11-29-21/h8-9,13,16,20H,5-7,10-12,14-15H2,1-4H3
InChIKeyWPEVEUBKQYLPKA-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.77
Rot. Bonds6

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone (PubChem CID 60519470) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone
PubChem CID60519470
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone
SMILESCc1nc(SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)n(CC(C)C)c1C
InChIInChI=1S/C24H33N3O3S/c1-16(2)14-27-18(4)17(3)25-24(27)31-15-23(28)26-10-5-7-20(26)19-8-9-21-22(13-19)30-12-6-11-29-21/h8-9,13,16,20H,5-7,10-12,14-15H2,1-4H3
InChIKeyWPEVEUBKQYLPKA-UHFFFAOYSA-N
XLogP4.77
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94180298
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37041317
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethanone
CID 55665245
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46674730
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 39803620
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 42986125
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone (CID 60519470) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone is Cc1nc(SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)n(CC(C)C)c1C.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is WPEVEUBKQYLPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-16(2)14-27-18(4)17(3)25-24(27)31-15-23(28)26-10-5-7-20(26)19-8-9-21-22(13-19)30-12-6-11-29-21/h8-9,13,16,20H,5-7,10-12,14-15H2,1-4H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 443.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 60519470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).