2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C19H25N5S — CID 126934083

IUPAC2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1cncnc1N1CC2CN(Cc3nc4c(s3)CCCC4)CC2C1
InChIInChI=1S/C19H25N5S/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-18-22-16-4-2-3-5-17(16)25-18/h6,12,14-15H,2-5,7-11H2,1H3
InChIKeyNSVSISDRQBSFQF-UHFFFAOYSA-N
MW355.51 g/mol
LogP2.69
Rot. Bonds3

About 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 126934083) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID126934083
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1cncnc1N1CC2CN(Cc3nc4c(s3)CCCC4)CC2C1
InChIInChI=1S/C19H25N5S/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-18-22-16-4-2-3-5-17(16)25-18/h6,12,14-15H,2-5,7-11H2,1H3
InChIKeyNSVSISDRQBSFQF-UHFFFAOYSA-N
XLogP2.69
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole with MolForge

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Related Compounds

2-methyl-5-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3,4-thiadiazole
CID 126934063
5-(5-methylpyrimidin-4-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934054
2-methyl-4-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126934088
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126934111
5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933952
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126934077
5-cyclopropyl-2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126934092
2-(cyclohexylmethyl)-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933958
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole
CID 126934065
2-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]-5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126934119
5-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 126933959
5-cyclopropyl-3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2-oxazole
CID 126934112

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 126934083) is 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1cncnc1N1CC2CN(Cc3nc4c(s3)CCCC4)CC2C1.
What is the InChIKey of 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is NSVSISDRQBSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-13-6-20-12-21-19(13)24-9-14-7-23(8-15(14)10-24)11-18-22-16-4-2-3-5-17(16)25-18/h6,12,14-15H,2-5,7-11H2,1H3.
What are the key properties of 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 355.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 126934083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).