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

C27H31N7O4S — CID 24951970

IUPAC2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OCCN4CCOCC4)cc3C2=O)n1
InChIInChI=1S/C27H31N7O4S/c35-25(30-22-16-29-4-3-24(22)33-7-5-28-6-8-33)23-18-39-27(31-23)34-17-19-1-2-20(15-21(19)26(34)36)38-14-11-32-9-12-37-13-10-32/h1-4,15-16,18,28H,5-14,17H2,(H,30,35)
InChIKeyVLMUZRQJBWLPNH-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.07
Rot. Bonds8

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

2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 24951970) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID24951970
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OCCN4CCOCC4)cc3C2=O)n1
InChIInChI=1S/C27H31N7O4S/c35-25(30-22-16-29-4-3-24(22)33-7-5-28-6-8-33)23-18-39-27(31-23)34-17-19-1-2-20(15-21(19)26(34)36)38-14-11-32-9-12-37-13-10-32/h1-4,15-16,18,28H,5-14,17H2,(H,30,35)
InChIKeyVLMUZRQJBWLPNH-UHFFFAOYSA-N
XLogP2.07
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 24951970) is 2-[5-(2-morpholin-4-ylethoxy)-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-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccc(OCCN4CCOCC4)cc3C2=O)n1.
What is the InChIKey of 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VLMUZRQJBWLPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c35-25(30-22-16-29-4-3-24(22)33-7-5-28-6-8-33)23-18-39-27(31-23)34-17-19-1-2-20(15-21(19)26(34)36)38-14-11-32-9-12-37-13-10-32/h1-4,15-16,18,28H,5-14,17H2,(H,30,35).
What are the key properties of 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-morpholin-4-ylethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24951970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).