2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

C25H22N6OS — CID 59252827

IUPAC2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1
InChIInChI=1S/C25H22N6OS/c1-25(2,23(32)29-24-30-27-16-33-24)22(17-6-4-3-5-7-17)18-8-9-21-19(14-18)15-28-31(21)20-10-12-26-13-11-20/h3-16,22H,1-2H3,(H,29,30,32)
InChIKeyRYWGQPKLQZKRJY-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.07
Rot. Bonds6

About 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59252827) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59252827
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1
InChIInChI=1S/C25H22N6OS/c1-25(2,23(32)29-24-30-27-16-33-24)22(17-6-4-3-5-7-17)18-8-9-21-19(14-18)15-28-31(21)20-10-12-26-13-11-20/h3-16,22H,1-2H3,(H,29,30,32)
InChIKeyRYWGQPKLQZKRJY-UHFFFAOYSA-N
XLogP5.07
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59252827) is 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccncc2)c1.
What is the InChIKey of 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is RYWGQPKLQZKRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-25(2,23(32)29-24-30-27-16-33-24)22(17-6-4-3-5-7-17)18-8-9-21-19(14-18)15-28-31(21)20-10-12-26-13-11-20/h3-16,22H,1-2H3,(H,29,30,32).
What are the key properties of 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 454.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-3-(1-pyridin-4-ylindazol-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59252827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).