2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole

C23H23N5S — CID 143017598

IUPAC2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CCC(C)C1
InChIInChI=1S/C23H23N5S/c1-14-9-11-28(13-14)16(3)20-22(17-7-5-10-24-12-17)29-23(25-20)21-18-8-4-6-15(2)19(18)26-27-21/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,26,27)
InChIKeySSKVHCSWTRTULK-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.37
Rot. Bonds4

About 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole

2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole (PubChem CID 143017598) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole
PubChem CID143017598
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CCC(C)C1
InChIInChI=1S/C23H23N5S/c1-14-9-11-28(13-14)16(3)20-22(17-7-5-10-24-12-17)29-23(25-20)21-18-8-4-6-15(2)19(18)26-27-21/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,26,27)
InChIKeySSKVHCSWTRTULK-UHFFFAOYSA-N
XLogP5.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole (CID 143017598) is 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole is C=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CCC(C)C1.
What is the InChIKey of 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole?
The InChIKey is SSKVHCSWTRTULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-14-9-11-28(13-14)16(3)20-22(17-7-5-10-24-12-17)29-23(25-20)21-18-8-4-6-15(2)19(18)26-27-21/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,26,27).
What are the key properties of 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole?
2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole has a molecular weight of 401.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2H-indazol-3-yl)-4-[1-(3-methylpyrrolidin-1-yl)ethenyl]-5-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 143017598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).