[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

C25H27N3O3S — CID 42599827

IUPAC[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
SMILESO=C([C@H]1CCCO1)N1CC2CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C25H27N3O3S/c29-24(22-5-3-11-30-22)28-15-18-13-27(14-19(18)16-28)12-17-7-9-20(10-8-17)31-25-26-21-4-1-2-6-23(21)32-25/h1-2,4,6-10,18-19,22H,3,5,11-16H2/t18?,19?,22-/m1/s1
InChIKeyQVQQAHGAVLGIBH-OBFZPWGMSA-N
MW449.58 g/mol
LogP4.16
Rot. Bonds5

About [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

[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 (PubChem CID 42599827) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42599827
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name[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
SMILESO=C([C@H]1CCCO1)N1CC2CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1
InChIInChI=1S/C25H27N3O3S/c29-24(22-5-3-11-30-22)28-15-18-13-27(14-19(18)16-28)12-17-7-9-20(10-8-17)31-25-26-21-4-1-2-6-23(21)32-25/h1-2,4,6-10,18-19,22H,3,5,11-16H2/t18?,19?,22-/m1/s1
InChIKeyQVQQAHGAVLGIBH-OBFZPWGMSA-N
XLogP4.16
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 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

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
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-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9237767
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
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
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
N-[(1R,5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylacetamide
CID 54575364

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C([C@H]1CCCO1)N1CC2CN(Cc3ccc(Oc4nc5ccccc5s4)cc3)CC2C1.
What is the InChIKey of [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?
The InChIKey is QVQQAHGAVLGIBH-OBFZPWGMSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-24(22-5-3-11-30-22)28-15-18-13-27(14-19(18)16-28)12-17-7-9-20(10-8-17)31-25-26-21-4-1-2-6-23(21)32-25/h1-2,4,6-10,18-19,22H,3,5,11-16H2/t18?,19?,22-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 449.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42599827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).