4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C19H26N4O4S — CID 155977022

IUPAC4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2c(C)noc2C)C3)c1C
InChIInChI=1S/C19H26N4O4S/c1-12-13(2)20-11-21-18(12)26-10-19-7-5-6-16(19)8-23(9-19)28(24,25)17-14(3)22-27-15(17)4/h11,16H,5-10H2,1-4H3
InChIKeyQZERCLTXFZCRIQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.57
Rot. Bonds5

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

4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 155977022) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID155977022
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2c(C)noc2C)C3)c1C
InChIInChI=1S/C19H26N4O4S/c1-12-13(2)20-11-21-18(12)26-10-19-7-5-6-16(19)8-23(9-19)28(24,25)17-14(3)22-27-15(17)4/h11,16H,5-10H2,1-4H3
InChIKeyQZERCLTXFZCRIQ-UHFFFAOYSA-N
XLogP2.57
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155976980
3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-5-methyl-1,2,4-oxadiazole
CID 171141395
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51972802
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
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]methanamine;hydrochloride
CID 119969248
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978160
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
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]-N-methylpiperidin-3-amine;hydrochloride
CID 120714917
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanol
CID 5185428
4-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 122259149
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 155977022) is 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1ncnc(OCC23CCCC2CN(S(=O)(=O)c2c(C)noc2C)C3)c1C.
What is the InChIKey of 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QZERCLTXFZCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-12-13(2)20-11-21-18(12)26-10-19-7-5-6-16(19)8-23(9-19)28(24,25)17-14(3)22-27-15(17)4/h11,16H,5-10H2,1-4H3.
What are the key properties of 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 406.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3a-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 155977022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).