3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one

C21H26N6OS — CID 164946654

IUPAC3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1cn[nH]c1CN1CCN(c2nc(-c3[nH]c(C)c4c3CCCC4=O)cs2)CC1
InChIInChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25)
InChIKeyNMLXMNVJOHDFQA-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.32
Rot. Bonds4

About 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 164946654) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID164946654
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1cn[nH]c1CN1CCN(c2nc(-c3[nH]c(C)c4c3CCCC4=O)cs2)CC1
InChIInChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25)
InChIKeyNMLXMNVJOHDFQA-UHFFFAOYSA-N
XLogP3.32
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one (CID 164946654) is 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one is Cc1cn[nH]c1CN1CCN(c2nc(-c3[nH]c(C)c4c3CCCC4=O)cs2)CC1.
What is the InChIKey of 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is NMLXMNVJOHDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25).
What are the key properties of 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 410.55 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[4-[(4-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 164946654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).