5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C22H22N4O2S — CID 67208004

IUPAC5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCc1ccc2nc(Oc3ccc(CN4C=C5CN(C(N)=O)CC5C4)cc3)sc2c1
InChIInChI=1S/C22H22N4O2S/c1-14-2-7-19-20(8-14)29-22(24-19)28-18-5-3-15(4-6-18)9-25-10-16-12-26(21(23)27)13-17(16)11-25/h2-8,10,17H,9,11-13H2,1H3,(H2,23,27)
InChIKeyWXDPGLXUISBKMV-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.11
Rot. Bonds4

About 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 67208004) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID67208004
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCc1ccc2nc(Oc3ccc(CN4C=C5CN(C(N)=O)CC5C4)cc3)sc2c1
InChIInChI=1S/C22H22N4O2S/c1-14-2-7-19-20(8-14)29-22(24-19)28-18-5-3-15(4-6-18)9-25-10-16-12-26(21(23)27)13-17(16)11-25/h2-8,10,17H,9,11-13H2,1H3,(H2,23,27)
InChIKeyWXDPGLXUISBKMV-UHFFFAOYSA-N
XLogP4.11
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 68773931
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
6-methyl-2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzothiazole
CID 143435407
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-piperazin-1-ylethanone
CID 135312696
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
(1S)-5-[[4-[(6-chloro-[1,3]thiazolo[4,5-b]pyridin-2-yl)oxy]phenyl]methyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 143877942
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 67208004) is 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is Cc1ccc2nc(Oc3ccc(CN4C=C5CN(C(N)=O)CC5C4)cc3)sc2c1.
What is the InChIKey of 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is WXDPGLXUISBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-2-7-19-20(8-14)29-22(24-19)28-18-5-3-15(4-6-18)9-25-10-16-12-26(21(23)27)13-17(16)11-25/h2-8,10,17H,9,11-13H2,1H3,(H2,23,27).
What are the key properties of 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-methyl-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 67208004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).