1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C21H20FN5O3S — CID 41132025

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20FN5O3S/c22-15-3-1-4-16(12-15)27-21(23-24-25-27)31-13-20(28)26-8-2-5-17(26)14-6-7-18-19(11-14)30-10-9-29-18/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2/t17-/m0/s1
InChIKeyUZCADONWGYMNSI-KRWDZBQOSA-N
MW441.49 g/mol
LogP3.03
Rot. Bonds5

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 41132025) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID41132025
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20FN5O3S/c22-15-3-1-4-16(12-15)27-21(23-24-25-27)31-13-20(28)26-8-2-5-17(26)14-6-7-18-19(11-14)30-10-9-29-18/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2/t17-/m0/s1
InChIKeyUZCADONWGYMNSI-KRWDZBQOSA-N
XLogP3.03
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone 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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 41207851
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-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
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
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55375022
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-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17430108
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 47847599
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
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 41169977

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 41132025) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1cccc(F)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is UZCADONWGYMNSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-15-3-1-4-16(12-15)27-21(23-24-25-27)31-13-20(28)26-8-2-5-17(26)14-6-7-18-19(11-14)30-10-9-29-18/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 441.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41132025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).