2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H27N7O3S — CID 59332074

IUPAC2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)c1
InChIInChI=1S/C25H27N7O3S/c1-34-11-12-35-20-4-2-3-18(13-20)19-14-28-32(16-19)25-30-22(17-36-25)24(33)29-21-15-27-6-5-23(21)31-9-7-26-8-10-31/h2-6,13-17,26H,7-12H2,1H3,(H,29,33)
InChIKeyRCCQCMXJGLRCBJ-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.08
Rot. Bonds9

About 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332074) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332074
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)c1
InChIInChI=1S/C25H27N7O3S/c1-34-11-12-35-20-4-2-3-18(13-20)19-14-28-32(16-19)25-30-22(17-36-25)24(33)29-21-15-27-6-5-23(21)31-9-7-26-8-10-31/h2-6,13-17,26H,7-12H2,1H3,(H,29,33)
InChIKeyRCCQCMXJGLRCBJ-UHFFFAOYSA-N
XLogP3.08
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332074) is 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOc1cccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)c1.
What is the InChIKey of 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RCCQCMXJGLRCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-34-11-12-35-20-4-2-3-18(13-20)19-14-28-32(16-19)25-30-22(17-36-25)24(33)29-21-15-27-6-5-23(21)31-9-7-26-8-10-31/h2-6,13-17,26H,7-12H2,1H3,(H,29,33).
What are the key properties of 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).