2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C28H27N5OS — CID 152752445

IUPAC2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(c1ccccc1)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIInChI=1S/C28H27N5OS/c1-19(20-10-6-4-7-11-20)33-24-15-14-22(16-23(24)17-30-33)25(21-12-8-5-9-13-21)28(2,3)26(34)31-27-32-29-18-35-27/h4-19,25H,1-3H3,(H,31,32,34)
InChIKeyXWOYUSJGUKLCKM-UHFFFAOYSA-N
MW481.63 g/mol
LogP6.29
Rot. Bonds7

About 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 152752445) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID152752445
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(c1ccccc1)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIInChI=1S/C28H27N5OS/c1-19(20-10-6-4-7-11-20)33-24-15-14-22(16-23(24)17-30-33)25(21-12-8-5-9-13-21)28(2,3)26(34)31-27-32-29-18-35-27/h4-19,25H,1-3H3,(H,31,32,34)
InChIKeyXWOYUSJGUKLCKM-UHFFFAOYSA-N
XLogP6.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 152752445) is 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(c1ccccc1)n1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21.
What is the InChIKey of 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XWOYUSJGUKLCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-19(20-10-6-4-7-11-20)33-24-15-14-22(16-23(24)17-30-33)25(21-12-8-5-9-13-21)28(2,3)26(34)31-27-32-29-18-35-27/h4-19,25H,1-3H3,(H,31,32,34).
What are the key properties of 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 481.63 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-3-[1-(1-phenylethyl)indazol-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 152752445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).