3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole

C19H23N5O3S — CID 154581532

IUPAC3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C19H23N5O3S/c1-12-18(13(2)27-21-12)28(25,26)24-10-14-8-23(9-15(14)11-24)19-20-16-6-4-5-7-17(16)22(19)3/h4-7,14-15H,8-11H2,1-3H3
InChIKeyHAFOZHNVJFCFFU-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.94
Rot. Bonds3

About 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole (PubChem CID 154581532) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
PubChem CID154581532
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1
InChIInChI=1S/C19H23N5O3S/c1-12-18(13(2)27-21-12)28(25,26)24-10-14-8-23(9-15(14)11-24)19-20-16-6-4-5-7-17(16)22(19)3/h4-7,14-15H,8-11H2,1-3H3
InChIKeyHAFOZHNVJFCFFU-UHFFFAOYSA-N
XLogP1.94
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole with MolForge

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Related Compounds

2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
CID 154581565
3,5-dimethyl-4-[4-(1-methylindol-2-yl)piperidin-1-yl]sulfonyl-1,2-oxazole
CID 113088010
1-methyl-2-[5-(2-methylpropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
CID 154581406
1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
CID 154883849
3-methyl-5-[[5-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,4-oxadiazole
CID 154580552
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
CID 126858185
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 24685775
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 71709857
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 24567588

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole (CID 154581532) is 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1.
What is the InChIKey of 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
The InChIKey is HAFOZHNVJFCFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12-18(13(2)27-21-12)28(25,26)24-10-14-8-23(9-15(14)11-24)19-20-16-6-4-5-7-17(16)22(19)3/h4-7,14-15H,8-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole has a molecular weight of 401.49 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 154581532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).