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

C22H23N5O3S — CID 42917958

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N5O3S/c28-21(15-31-22-23-24-25-27(22)17-6-2-1-3-7-17)26-11-4-8-18(26)16-9-10-19-20(14-16)30-13-5-12-29-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyHTAAKEJETUJRRP-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.28
Rot. Bonds5

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 42917958) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID42917958
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N5O3S/c28-21(15-31-22-23-24-25-27(22)17-6-2-1-3-7-17)26-11-4-8-18(26)16-9-10-19-20(14-16)30-13-5-12-29-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyHTAAKEJETUJRRP-UHFFFAOYSA-N
XLogP3.28
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-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

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-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 41207851
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41132025
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
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-[(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
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
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-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
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 42917958) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is HTAAKEJETUJRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-21(15-31-22-23-24-25-27(22)17-6-2-1-3-7-17)26-11-4-8-18(26)16-9-10-19-20(14-16)30-13-5-12-29-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 437.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 42917958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).