5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide

C27H23N5OS — CID 22980673

IUPAC5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cccc(N(C)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1
InChIInChI=1S/C27H23N5OS/c1-18-17-28-27(34-18)26(33)29-20-9-6-10-21(15-20)32(2)22-12-13-23-24(30-31-25(23)16-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,29,33)(H,30,31)/b14-11+
InChIKeyHQMYLVSSRJVINL-SDNWHVSQSA-N
MW465.58 g/mol
LogP6.52
Rot. Bonds6

About 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide

5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 22980673) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID22980673
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cccc(N(C)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1
InChIInChI=1S/C27H23N5OS/c1-18-17-28-27(34-18)26(33)29-20-9-6-10-21(15-20)32(2)22-12-13-23-24(30-31-25(23)16-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,29,33)(H,30,31)/b14-11+
InChIKeyHQMYLVSSRJVINL-SDNWHVSQSA-N
XLogP6.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide (CID 22980673) is 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)Nc2cccc(N(C)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1.
What is the InChIKey of 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is HQMYLVSSRJVINL-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-18-17-28-27(34-18)26(33)29-20-9-6-10-21(15-20)32(2)22-12-13-23-24(30-31-25(23)16-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,29,33)(H,30,31)/b14-11+.
What are the key properties of 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide?
5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[methyl-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22980673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).