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

C26H29FN6S — CID 155540564

IUPACN-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCCC4)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C26H29FN6S/c1-17-14-32(16-28-17)24-12-11-18(13-21(24)27)23-15-34-26(29-23)30-25-20-9-5-6-10-22(20)31-33(25)19-7-3-2-4-8-19/h11-16,19H,2-10H2,1H3,(H,29,30)
InChIKeyZJUFLACEUKVXOL-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.77
Rot. Bonds5

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

N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 155540564) has the molecular formula C26H29FN6S and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID155540564
Molecular FormulaC26H29FN6S
Molecular Weight476.63 g/mol
Exact Mass476.22
IUPAC NameN-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCCC4)CCCC5)n3)cc2F)cn1
InChIInChI=1S/C26H29FN6S/c1-17-14-32(16-28-17)24-12-11-18(13-21(24)27)23-15-34-26(29-23)30-25-20-9-5-6-10-22(20)31-33(25)19-7-3-2-4-8-19/h11-16,19H,2-10H2,1H3,(H,29,30)
InChIKeyZJUFLACEUKVXOL-UHFFFAOYSA-N
XLogP6.77
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 155540564) is N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCCC4)CCCC5)n3)cc2F)cn1.
What is the InChIKey of N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is ZJUFLACEUKVXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6S/c1-17-14-32(16-28-17)24-12-11-18(13-21(24)27)23-15-34-26(29-23)30-25-20-9-5-6-10-22(20)31-33(25)19-7-3-2-4-8-19/h11-16,19H,2-10H2,1H3,(H,29,30).
What are the key properties of N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 476.63 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155540564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).