3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide

C25H25FN4OS — CID 88883640

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide
SMILESC=C(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIInChI=1S/C25H25FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-15,21H,1,13H2,2-4H3,(H,27,29,31)
InChIKeySYHJBGBEJLBGBQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.34
Rot. Bonds7

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide (PubChem CID 88883640) has the molecular formula C25H25FN4OS and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide
PubChem CID88883640
Molecular FormulaC25H25FN4OS
Molecular Weight448.57 g/mol
Exact Mass448.17
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide
SMILESC=C(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1
InChIInChI=1S/C25H25FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-15,21H,1,13H2,2-4H3,(H,27,29,31)
InChIKeySYHJBGBEJLBGBQ-UHFFFAOYSA-N
XLogP6.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24789142
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]-3-(1,3-thiazol-2-yl)urea
CID 59251035
3-[1-(4-fluorophenyl)indazol-5-yl]-2,3-diphenyl-N-(1,3-thiazol-2-yl)propanamide
CID 88883656
2,2-dimethyl-3-phenyl-3-(1-pyridin-2-ylindazol-5-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 59252765
3-[1-(4-fluorophenyl)indol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59252882
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
3-(4-fluorophenyl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 59232619
1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 24936450
2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 68707640
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59252842
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
CID 68706316

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide (CID 88883640) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide is C=C(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)Nc1nccs1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide?
The InChIKey is SYHJBGBEJLBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4OS/c1-16(2)13-21(25(3,4)23(31)29-24-27-11-12-32-24)17-5-10-22-18(14-17)15-28-30(22)20-8-6-19(26)7-9-20/h5-12,14-15,21H,1,13H2,2-4H3,(H,27,29,31).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide has a molecular weight of 448.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethyl-N-(1,3-thiazol-2-yl)hex-5-enamide is sourced from PubChem (CID 88883640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).