2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

C26H27FN4O3S — CID 39802706

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27FN4O3S/c27-20-6-2-1-5-19(20)25-28-29-26(31(25)18-9-10-18)35-16-24(32)30-12-3-7-21(30)17-8-11-22-23(15-17)34-14-4-13-33-22/h1-2,5-6,8,11,15,18,21H,3-4,7,9-10,12-14,16H2/t21-/m0/s1
InChIKeyLEOJHMYQNOSRIJ-NRFANRHFSA-N
MW494.59 g/mol
LogP5.04
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 39802706) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID39802706
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H27FN4O3S/c27-20-6-2-1-5-19(20)25-28-29-26(31(25)18-9-10-18)35-16-24(32)30-12-3-7-21(30)17-8-11-22-23(15-17)34-14-4-13-33-22/h1-2,5-6,8,11,15,18,21H,3-4,7,9-10,12-14,16H2/t21-/m0/s1
InChIKeyLEOJHMYQNOSRIJ-NRFANRHFSA-N
XLogP5.04
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

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
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 9449696
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-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25362614
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 46661200
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
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 16507039
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 41138804
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 39802706) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is LEOJHMYQNOSRIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c27-20-6-2-1-5-19(20)25-28-29-26(31(25)18-9-10-18)35-16-24(32)30-12-3-7-21(30)17-8-11-22-23(15-17)34-14-4-13-33-22/h1-2,5-6,8,11,15,18,21H,3-4,7,9-10,12-14,16H2/t21-/m0/s1.
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 494.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 39802706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).