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

C24H27N5O4S — CID 42894502

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H27N5O4S/c1-31-19-8-5-17(6-9-19)15-29-24(25-26-27-29)34-16-23(30)28-11-2-4-20(28)18-7-10-21-22(14-18)33-13-3-12-32-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3
InChIKeyPUSSUSWPHRFDRF-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.35
Rot. Bonds7

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

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 42894502) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
PubChem CID42894502
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(Cn2nnnc2SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H27N5O4S/c1-31-19-8-5-17(6-9-19)15-29-24(25-26-27-29)34-16-23(30)28-11-2-4-20(28)18-7-10-21-22(14-18)33-13-3-12-32-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3
InChIKeyPUSSUSWPHRFDRF-UHFFFAOYSA-N
XLogP3.35
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 39803483
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-[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)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
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
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 42883660
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

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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 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) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone is COc1ccc(Cn2nnnc2SCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is PUSSUSWPHRFDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-31-19-8-5-17(6-9-19)15-29-24(25-26-27-29)34-16-23(30)28-11-2-4-20(28)18-7-10-21-22(14-18)33-13-3-12-32-21/h5-10,14,20H,2-4,11-13,15-16H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 481.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 42894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).