6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine

C22H26N4O3S — CID 169217303

IUPAC6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
SMILESCOc1ccccc1SNc1noc2cc(CN3CC4CNCC4C3)cc(OC)c12
InChIInChI=1S/C22H26N4O3S/c1-27-17-5-3-4-6-20(17)30-25-22-21-18(28-2)7-14(8-19(21)29-24-22)11-26-12-15-9-23-10-16(15)13-26/h3-8,15-16,23H,9-13H2,1-2H3,(H,24,25)
InChIKeyMPIIPXCWZVGMPI-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.62
Rot. Bonds7

About 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine

6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine (PubChem CID 169217303) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
PubChem CID169217303
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
SMILESCOc1ccccc1SNc1noc2cc(CN3CC4CNCC4C3)cc(OC)c12
InChIInChI=1S/C22H26N4O3S/c1-27-17-5-3-4-6-20(17)30-25-22-21-18(28-2)7-14(8-19(21)29-24-22)11-26-12-15-9-23-10-16(15)13-26/h3-8,15-16,23H,9-13H2,1-2H3,(H,24,25)
InChIKeyMPIIPXCWZVGMPI-UHFFFAOYSA-N
XLogP3.62
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine with MolForge

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Related Compounds

4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
CID 169217374
N-[2-[[4-methoxy-3-[(2-methoxyphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl-propylamino]ethoxy]hydroxylamine
CID 169217572
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960038
3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal
CID 169217273
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211187
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-6-[(5-pent-1-en-3-yn-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-1,2-benzoxazol-3-amine
CID 176960266
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864
6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide
CID 169078763

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine (CID 169217303) is 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine is COc1ccccc1SNc1noc2cc(CN3CC4CNCC4C3)cc(OC)c12.
What is the InChIKey of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
The InChIKey is MPIIPXCWZVGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-27-17-5-3-4-6-20(17)30-25-22-21-18(28-2)7-14(8-19(21)29-24-22)11-26-12-15-9-23-10-16(15)13-26/h3-8,15-16,23H,9-13H2,1-2H3,(H,24,25).
What are the key properties of 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine?
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine has a molecular weight of 426.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-4-methoxy-N-(2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 169217303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).