4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine

C21H23FN6S — CID 139378502

IUPAC4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cn(C2=C(F)CC(c3csc(Nc4c5c(nn4C)CCCC5)n3)C=C2)cn1
InChIInChI=1S/C21H23FN6S/c1-13-10-28(12-23-13)19-8-7-14(9-16(19)22)18-11-29-21(24-18)25-20-15-5-3-4-6-17(15)26-27(20)2/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyGQFDAFRVECGTNY-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.89
Rot. Bonds4

About 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine

4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine (PubChem CID 139378502) has the molecular formula C21H23FN6S and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
PubChem CID139378502
Molecular FormulaC21H23FN6S
Molecular Weight410.52 g/mol
Exact Mass410.17
IUPAC Name4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1cn(C2=C(F)CC(c3csc(Nc4c5c(nn4C)CCCC5)n3)C=C2)cn1
InChIInChI=1S/C21H23FN6S/c1-13-10-28(12-23-13)19-8-7-14(9-16(19)22)18-11-29-21(24-18)25-20-15-5-3-4-6-17(15)26-27(20)2/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyGQFDAFRVECGTNY-UHFFFAOYSA-N
XLogP4.89
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine (CID 139378502) is 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine is Cc1cn(C2=C(F)CC(c3csc(Nc4c5c(nn4C)CCCC5)n3)C=C2)cn1.
What is the InChIKey of 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is GQFDAFRVECGTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6S/c1-13-10-28(12-23-13)19-8-7-14(9-16(19)22)18-11-29-21(24-18)25-20-15-5-3-4-6-17(15)26-27(20)2/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine?
4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 410.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 139378502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).