2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H27N7O3S — CID 24952698

IUPAC2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OC4CCNC4)cc3C2=O)n1
InChIInChI=1S/C25H27N7O3S/c33-23(29-20-13-28-6-4-22(20)31-9-7-26-8-10-31)21-15-36-25(30-21)32-14-16-1-2-17(11-19(16)24(32)34)35-18-3-5-27-12-18/h1-2,4,6,11,13,15,18,26-27H,3,5,7-10,12,14H2,(H,29,33)
InChIKeyAGHACPHNDXYNAZ-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.10
Rot. Bonds6

About 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24952698) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24952698
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OC4CCNC4)cc3C2=O)n1
InChIInChI=1S/C25H27N7O3S/c33-23(29-20-13-28-6-4-22(20)31-9-7-26-8-10-31)21-15-36-25(30-21)32-14-16-1-2-17(11-19(16)24(32)34)35-18-3-5-27-12-18/h1-2,4,6,11,13,15,18,26-27H,3,5,7-10,12,14H2,(H,29,33)
InChIKeyAGHACPHNDXYNAZ-UHFFFAOYSA-N
XLogP2.10
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24952698) is 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OC4CCNC4)cc3C2=O)n1.
What is the InChIKey of 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AGHACPHNDXYNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c33-23(29-20-13-28-6-4-22(20)31-9-7-26-8-10-31)21-15-36-25(30-21)32-14-16-1-2-17(11-19(16)24(32)34)35-18-3-5-27-12-18/h1-2,4,6,11,13,15,18,26-27H,3,5,7-10,12,14H2,(H,29,33).
What are the key properties of 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5-pyrrolidin-3-yloxy-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24952698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).