N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

C18H16F2N4OS2 — CID 45202984

IUPACN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)cs1
InChIInChI=1S/C18H16F2N4OS2/c1-26-18-23-14(9-27-18)17(25)22-13-3-2-4-15-11(13)8-21-24(15)16-6-5-10(19)7-12(16)20/h5-9,13H,2-4H2,1H3,(H,22,25)
InChIKeyLFSSELNNEHEVGE-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.14
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 45202984) has the molecular formula C18H16F2N4OS2 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID45202984
Molecular FormulaC18H16F2N4OS2
Molecular Weight406.48 g/mol
Exact Mass406.07
IUPAC NameN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)cs1
InChIInChI=1S/C18H16F2N4OS2/c1-26-18-23-14(9-27-18)17(25)22-13-3-2-4-15-11(13)8-21-24(15)16-6-5-10(19)7-12(16)20/h5-9,13H,2-4H2,1H3,(H,22,25)
InChIKeyLFSSELNNEHEVGE-UHFFFAOYSA-N
XLogP4.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 45230661
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
CID 42383497
2-chloro-N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-fluorobenzamide
CID 26323589
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 42094250
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 24791226
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-pyridin-4-ylpropanamide
CID 24817490
2-(1,3-benzodioxol-5-yl)-N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 25279806
N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 25283597
N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methylpyridine-2-carboxamide
CID 129104732
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 42458323
tert-butyl 2-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]piperidine-1-carboxylate
CID 46916315
4-fluoro-N-[(4R)-1-[(2E,4E)-4-fluorohexa-2,4-dien-3-yl]-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 129127266

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 45202984) is N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)cs1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is LFSSELNNEHEVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS2/c1-26-18-23-14(9-27-18)17(25)22-13-3-2-4-15-11(13)8-21-24(15)16-6-5-10(19)7-12(16)20/h5-9,13H,2-4H2,1H3,(H,22,25).
What are the key properties of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45202984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).