1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide

C22H18N4OS — CID 121480088

IUPAC1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide
SMILESCC(C)(C#Cc1cccc(-n2nc(C(N)=O)c3ccccc32)c1)c1nccs1
InChIInChI=1S/C22H18N4OS/c1-22(2,21-24-12-13-28-21)11-10-15-6-5-7-16(14-15)26-18-9-4-3-8-17(18)19(25-26)20(23)27/h3-9,12-14H,1-2H3,(H2,23,27)
InChIKeyRDZTYHXUOBRBHS-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.91
Rot. Bonds3

About 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide

1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide (PubChem CID 121480088) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide
PubChem CID121480088
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide
SMILESCC(C)(C#Cc1cccc(-n2nc(C(N)=O)c3ccccc32)c1)c1nccs1
InChIInChI=1S/C22H18N4OS/c1-22(2,21-24-12-13-28-21)11-10-15-6-5-7-16(14-15)26-18-9-4-3-8-17(18)19(25-26)20(23)27/h3-9,12-14H,1-2H3,(H2,23,27)
InChIKeyRDZTYHXUOBRBHS-UHFFFAOYSA-N
XLogP3.91
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide?
The IUPAC name of 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide (CID 121480088) is 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide is CC(C)(C#Cc1cccc(-n2nc(C(N)=O)c3ccccc32)c1)c1nccs1.
What is the InChIKey of 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide?
The InChIKey is RDZTYHXUOBRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-22(2,21-24-12-13-28-21)11-10-15-6-5-7-16(14-15)26-18-9-4-3-8-17(18)19(25-26)20(23)27/h3-9,12-14H,1-2H3,(H2,23,27).
What are the key properties of 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide?
1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]indazole-3-carboxamide is sourced from PubChem (CID 121480088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).