2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C26H28N6O4S — CID 24953046

IUPAC2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC1(COc2ccc3c(c2)CN(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3=O)COC1
InChIInChI=1S/C26H28N6O4S/c1-26(14-35-15-26)16-36-18-2-3-19-17(10-18)12-32(24(19)34)25-30-21(13-37-25)23(33)29-20-11-28-5-4-22(20)31-8-6-27-7-9-31/h2-5,10-11,13,27H,6-9,12,14-16H2,1H3,(H,29,33)
InChIKeyKVSQZKAEKROVTL-UHFFFAOYSA-N
MW520.62 g/mol
LogP2.78
Rot. Bonds7

About 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24953046) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24953046
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC1(COc2ccc3c(c2)CN(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3=O)COC1
InChIInChI=1S/C26H28N6O4S/c1-26(14-35-15-26)16-36-18-2-3-19-17(10-18)12-32(24(19)34)25-30-21(13-37-25)23(33)29-20-11-28-5-4-22(20)31-8-6-27-7-9-31/h2-5,10-11,13,27H,6-9,12,14-16H2,1H3,(H,29,33)
InChIKeyKVSQZKAEKROVTL-UHFFFAOYSA-N
XLogP2.78
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24953046) is 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CC1(COc2ccc3c(c2)CN(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3=O)COC1.
What is the InChIKey of 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KVSQZKAEKROVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-26(14-35-15-26)16-36-18-2-3-19-17(10-18)12-32(24(19)34)25-30-21(13-37-25)23(33)29-20-11-28-5-4-22(20)31-8-6-27-7-9-31/h2-5,10-11,13,27H,6-9,12,14-16H2,1H3,(H,29,33).
What are the key properties of 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-methyloxetan-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24953046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).