5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide

C24H24FN5O2S — CID 23573398

IUPAC5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1nncs1)n2Cc1ccccc1F
InChIInChI=1S/C24H24FN5O2S/c1-24(2,3)12-21(31)27-17-8-9-19-16(10-17)11-20(22(32)28-23-29-26-14-33-23)30(19)13-15-6-4-5-7-18(15)25/h4-11,14H,12-13H2,1-3H3,(H,27,31)(H,28,29,32)
InChIKeyOXBIKOOULJYAKT-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.31
Rot. Bonds6

About 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide (PubChem CID 23573398) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide
PubChem CID23573398
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC Name5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1nncs1)n2Cc1ccccc1F
InChIInChI=1S/C24H24FN5O2S/c1-24(2,3)12-21(31)27-17-8-9-19-16(10-17)11-20(22(32)28-23-29-26-14-33-23)30(19)13-15-6-4-5-7-18(15)25/h4-11,14H,12-13H2,1-3H3,(H,27,31)(H,28,29,32)
InChIKeyOXBIKOOULJYAKT-UHFFFAOYSA-N
XLogP5.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide (CID 23573398) is 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1nncs1)n2Cc1ccccc1F.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide?
The InChIKey is OXBIKOOULJYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c1-24(2,3)12-21(31)27-17-8-9-19-16(10-17)11-20(22(32)28-23-29-26-14-33-23)30(19)13-15-6-4-5-7-18(15)25/h4-11,14H,12-13H2,1-3H3,(H,27,31)(H,28,29,32).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide?
5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)indole-2-carboxamide is sourced from PubChem (CID 23573398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).