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

C22H22ClN5O3S — CID 41138804

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22ClN5O3S/c23-16-5-7-17(8-6-16)28-22(24-25-26-28)32-14-21(29)27-10-1-3-18(27)15-4-9-19-20(13-15)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1
InChIKeyJPOBUIYLWYWRBN-SFHVURJKSA-N
MW471.97 g/mol
LogP3.93
Rot. Bonds5

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

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 41138804) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID41138804
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22ClN5O3S/c23-16-5-7-17(8-6-16)28-22(24-25-26-28)32-14-21(29)27-10-1-3-18(27)15-4-9-19-20(13-15)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1
InChIKeyJPOBUIYLWYWRBN-SFHVURJKSA-N
XLogP3.93
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
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
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-[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-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
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-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 9348938
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 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) is 2-[1-(4-chlorophenyl)tetrazol-5-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-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JPOBUIYLWYWRBN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-16-5-7-17(8-6-16)28-22(24-25-26-28)32-14-21(29)27-10-1-3-18(27)15-4-9-19-20(13-15)31-12-2-11-30-19/h4-9,13,18H,1-3,10-12,14H2/t18-/m0/s1.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 471.97 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 41138804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).