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

C25H27N5S — CID 143017435

IUPAC4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CC(C)CC(C)C1
InChIInChI=1S/C25H27N5S/c1-15-11-16(2)14-30(13-15)18(4)22-24(19-8-6-10-26-12-19)31-25(27-22)23-20-9-5-7-17(3)21(20)28-29-23/h5-10,12,15-16H,4,11,13-14H2,1-3H3,(H,28,29)
InChIKeyNIQSXXYJDZNUML-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.01
Rot. Bonds4

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

4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole (PubChem CID 143017435) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole
PubChem CID143017435
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC Name4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole
SMILESC=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CC(C)CC(C)C1
InChIInChI=1S/C25H27N5S/c1-15-11-16(2)14-30(13-15)18(4)22-24(19-8-6-10-26-12-19)31-25(27-22)23-20-9-5-7-17(3)21(20)28-29-23/h5-10,12,15-16H,4,11,13-14H2,1-3H3,(H,28,29)
InChIKeyNIQSXXYJDZNUML-UHFFFAOYSA-N
XLogP6.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole (CID 143017435) is 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole is C=C(c1nc(-c2[nH]nc3c(C)cccc23)sc1-c1cccnc1)N1CC(C)CC(C)C1.
What is the InChIKey of 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole?
The InChIKey is NIQSXXYJDZNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-15-11-16(2)14-30(13-15)18(4)22-24(19-8-6-10-26-12-19)31-25(27-22)23-20-9-5-7-17(3)21(20)28-29-23/h5-10,12,15-16H,4,11,13-14H2,1-3H3,(H,28,29).
What are the key properties of 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole?
4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole has a molecular weight of 429.59 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]-2-(7-methyl-2H-indazol-3-yl)-5-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 143017435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).