2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole

C20H26N6S — CID 163465406

IUPAC2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
SMILESCN1CC2CN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4(C)C)s3)CC2C1
InChIInChI=1S/C20H26N6S/c1-20(2)6-13(14-7-21-22-8-14)4-5-17(20)18-23-24-19(27-18)26-11-15-9-25(3)10-16(15)12-26/h4-8,15-17H,9-12H2,1-3H3,(H,21,22)
InChIKeyBSEADUDBICTKGA-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.02
Rot. Bonds3

About 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole

2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole (PubChem CID 163465406) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
PubChem CID163465406
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
SMILESCN1CC2CN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4(C)C)s3)CC2C1
InChIInChI=1S/C20H26N6S/c1-20(2)6-13(14-7-21-22-8-14)4-5-17(20)18-23-24-19(27-18)26-11-15-9-25(3)10-16(15)12-26/h4-8,15-17H,9-12H2,1-3H3,(H,21,22)
InChIKeyBSEADUDBICTKGA-UHFFFAOYSA-N
XLogP3.02
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole (CID 163465406) is 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole is CN1CC2CN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4(C)C)s3)CC2C1.
What is the InChIKey of 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole?
The InChIKey is BSEADUDBICTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-20(2)6-13(14-7-21-22-8-14)4-5-17(20)18-23-24-19(27-18)26-11-15-9-25(3)10-16(15)12-26/h4-8,15-17H,9-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole?
2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole has a molecular weight of 382.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 163465406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).