2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C27H31N7O3S — CID 59332228

IUPAC2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCC(Oc2ccc3c(c2)C(=O)N(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3)CC1
InChIInChI=1S/C27H31N7O3S/c1-32-10-5-19(6-11-32)37-20-3-2-18-16-34(26(36)21(18)14-20)27-31-23(17-38-27)25(35)30-22-15-29-7-4-24(22)33-12-8-28-9-13-33/h2-4,7,14-15,17,19,28H,5-6,8-13,16H2,1H3,(H,30,35)
InChIKeyDAKNVTRIJATYFJ-UHFFFAOYSA-N
MW533.66 g/mol
LogP2.83
Rot. Bonds6

About 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332228) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332228
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Name2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCN1CCC(Oc2ccc3c(c2)C(=O)N(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3)CC1
InChIInChI=1S/C27H31N7O3S/c1-32-10-5-19(6-11-32)37-20-3-2-18-16-34(26(36)21(18)14-20)27-31-23(17-38-27)25(35)30-22-15-29-7-4-24(22)33-12-8-28-9-13-33/h2-4,7,14-15,17,19,28H,5-6,8-13,16H2,1H3,(H,30,35)
InChIKeyDAKNVTRIJATYFJ-UHFFFAOYSA-N
XLogP2.83
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332228) is 2-[5-(1-methylpiperidin-4-yl)oxy-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-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CN1CCC(Oc2ccc3c(c2)C(=O)N(c2nc(C(=O)Nc4cnccc4N4CCNCC4)cs2)C3)CC1.
What is the InChIKey of 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DAKNVTRIJATYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-32-10-5-19(6-11-32)37-20-3-2-18-16-34(26(36)21(18)14-20)27-31-23(17-38-27)25(35)30-22-15-29-7-4-24(22)33-12-8-28-9-13-33/h2-4,7,14-15,17,19,28H,5-6,8-13,16H2,1H3,(H,30,35).
What are the key properties of 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 533.66 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylpiperidin-4-yl)oxy-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).