3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide

C22H22FN5OS — CID 24937490

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H22FN5OS/c1-21(2,22(3,4)19(29)26-20-27-24-13-30-20)15-5-10-18-14(11-15)12-25-28(18)17-8-6-16(23)7-9-17/h5-13H,1-4H3,(H,26,27,29)
InChIKeyYKOZPWYYUSHBDS-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.96
Rot. Bonds5

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 24937490) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID24937490
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H22FN5OS/c1-21(2,22(3,4)19(29)26-20-27-24-13-30-20)15-5-10-18-14(11-15)12-25-28(18)17-8-6-16(23)7-9-17/h5-13H,1-4H3,(H,26,27,29)
InChIKeyYKOZPWYYUSHBDS-UHFFFAOYSA-N
XLogP4.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 24937490) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide is CC(C)(C(=O)Nc1nncs1)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is YKOZPWYYUSHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-21(2,22(3,4)19(29)26-20-27-24-13-30-20)15-5-10-18-14(11-15)12-25-28(18)17-8-6-16(23)7-9-17/h5-13H,1-4H3,(H,26,27,29).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 423.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethyl-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 24937490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).