(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C25H20FN5OS — CID 72736045

IUPAC(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
InChIKeyZWTCGJWGJMGWIM-KESSSICBSA-N
MW457.53 g/mol
LogP5.42
Rot. Bonds6

About (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 72736045) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID72736045
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
InChIKeyZWTCGJWGJMGWIM-KESSSICBSA-N
XLogP5.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 72736045) is (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ZWTCGJWGJMGWIM-KESSSICBSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1.
What are the key properties of (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 457.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 72736045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).