1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone

C23H25N3O2S — CID 42599340

IUPAC1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C23H25N3O2S/c1-16(27)26-14-18-10-11-25(13-19(18)15-26)12-17-6-8-20(9-7-17)28-23-24-21-4-2-3-5-22(21)29-23/h2-9,18-19H,10-15H2,1H3
InChIKeyMXMJTHMGEZPXRF-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.39
Rot. Bonds4

About 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone

1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 42599340) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID42599340
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCC(=O)N1CC2CCN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C23H25N3O2S/c1-16(27)26-14-18-10-11-25(13-19(18)15-26)12-17-6-8-20(9-7-17)28-23-24-21-4-2-3-5-22(21)29-23/h2-9,18-19H,10-15H2,1H3
InChIKeyMXMJTHMGEZPXRF-UHFFFAOYSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone with MolForge

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Related Compounds

[2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(2R)-oxolan-2-yl]methanone
CID 42599827
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[2-[2-[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 42597659
2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
CID 143800734
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-3-ethylthiourea
CID 59989113
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
2-amino-1-[(1R,5S)-3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-1-yl]ethanone
CID 91425459

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 42599340) is 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone is CC(=O)N1CC2CCN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1.
What is the InChIKey of 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is MXMJTHMGEZPXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16(27)26-14-18-10-11-25(13-19(18)15-26)12-17-6-8-20(9-7-17)28-23-24-21-4-2-3-5-22(21)29-23/h2-9,18-19H,10-15H2,1H3.
What are the key properties of 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone?
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 407.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 42599340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).