3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide

C22H19N5OS — CID 177376429

IUPAC3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cscn4)c3c2)c1
InChIInChI=1S/C22H19N5OS/c1-14(2)7-22(28)25-18-8-16(10-23-11-18)15-3-5-20-19(9-15)21(27-26-20)6-4-17-12-29-13-24-17/h3,5,8-14H,7H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyYKWBLRFUDQABBG-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.47
Rot. Bonds4

About 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 177376429) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID177376429
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cscn4)c3c2)c1
InChIInChI=1S/C22H19N5OS/c1-14(2)7-22(28)25-18-8-16(10-23-11-18)15-3-5-20-19(9-15)21(27-26-20)6-4-17-12-29-13-24-17/h3,5,8-14H,7H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyYKWBLRFUDQABBG-UHFFFAOYSA-N
XLogP4.47
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide 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 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide (CID 177376429) is 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3n[nH]c(C#Cc4cscn4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is YKWBLRFUDQABBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14(2)7-22(28)25-18-8-16(10-23-11-18)15-3-5-20-19(9-15)21(27-26-20)6-4-17-12-29-13-24-17/h3,5,8-14H,7H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 401.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[2-(1,3-thiazol-4-yl)ethynyl]-2H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 177376429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).