2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one

C22H19N5OS — CID 162038576

IUPAC2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1
InChIInChI=1S/C22H19N5OS/c1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21/h3-12,14H,13H2,1-2H3
InChIKeyYGHHWNNJAPSQHS-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.81
Rot. Bonds4

About 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one

2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one (PubChem CID 162038576) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one
PubChem CID162038576
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1
InChIInChI=1S/C22H19N5OS/c1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21/h3-12,14H,13H2,1-2H3
InChIKeyYGHHWNNJAPSQHS-UHFFFAOYSA-N
XLogP4.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one (CID 162038576) is 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.
What is the InChIKey of 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one?
The InChIKey is YGHHWNNJAPSQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one?
2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one has a molecular weight of 401.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162038576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).