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

C23H25FN6S — CID 155515761

IUPACN-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIInChI=1S/C23H25FN6S/c1-4-30-22(17-7-5-6-8-19(17)27-30)28(3)23-26-20(13-31-23)16-9-10-21(18(24)11-16)29-12-15(2)25-14-29/h9-14H,4-8H2,1-3H3
InChIKeyNTOCFTGXWTVRPJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.31
Rot. Bonds5

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

N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 155515761) has the molecular formula C23H25FN6S and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID155515761
Molecular FormulaC23H25FN6S
Molecular Weight436.56 g/mol
Exact Mass436.18
IUPAC NameN-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIInChI=1S/C23H25FN6S/c1-4-30-22(17-7-5-6-8-19(17)27-30)28(3)23-26-20(13-31-23)16-9-10-21(18(24)11-16)29-12-15(2)25-14-29/h9-14H,4-8H2,1-3H3
InChIKeyNTOCFTGXWTVRPJ-UHFFFAOYSA-N
XLogP5.31
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
[4-(2-Methyl-imidazo[1,2-a]pyrimidin-3-yl)-thiazol-2-yl]-p-tolyl-amine
CID 2898055
2-[(1-Methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44549080
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-pyridinyl)-1H-pyrazol-5-amine
CID 1474437
4-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 2573156
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
3-(2-Fluorobenzyl)-7-(2-thiazolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-amine
CID 9858578
1-(2-Fluorobenzyl)-4-(2-thiazolyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015509
N-cyclohexyl-6-(1H-indazol-5-yl)imidazo[2,1-b]thiazol-5-amine
CID 25166869
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2,9-Dimethyl-5-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)methyl)pyrazolo[1,5-c]quinazoline
CID 53317312
2-Methyl-5-((1-methyl-4-phenyl-1H-imidazol-2-ylthio)-methyl)pyrazolo[1,5-c]quinazoline
CID 53326417

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine (CID 155515761) is N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine is CCn1nc2c(c1N(C)c1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2.
What is the InChIKey of N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is NTOCFTGXWTVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S/c1-4-30-22(17-7-5-6-8-19(17)27-30)28(3)23-26-20(13-31-23)16-9-10-21(18(24)11-16)29-12-15(2)25-14-29/h9-14H,4-8H2,1-3H3.
What are the key properties of N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine?
N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 436.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 155515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).