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

C26H29N7O4S — CID 59332087

IUPAC2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1ccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)cc1OC
InChIInChI=1S/C26H29N7O4S/c1-35-11-12-37-23-4-3-18(13-24(23)36-2)19-14-29-33(16-19)26-31-21(17-38-26)25(34)30-20-15-28-6-5-22(20)32-9-7-27-8-10-32/h3-6,13-17,27H,7-12H2,1-2H3,(H,30,34)
InChIKeyAPEZRVPODKFZDP-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.09
Rot. Bonds10

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

2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332087) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID59332087
Molecular FormulaC26H29N7O4S
Molecular Weight535.63 g/mol
Exact Mass535.20
IUPAC Name2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOCCOc1ccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)cc1OC
InChIInChI=1S/C26H29N7O4S/c1-35-11-12-37-23-4-3-18(13-24(23)36-2)19-14-29-33(16-19)26-31-21(17-38-26)25(34)30-20-15-28-6-5-22(20)32-9-7-27-8-10-32/h3-6,13-17,27H,7-12H2,1-2H3,(H,30,34)
InChIKeyAPEZRVPODKFZDP-UHFFFAOYSA-N
XLogP3.09
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methoxy-4-(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-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332087) is 2-[4-[3-methoxy-4-(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-methoxy-4-(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-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOc1ccc(-c2cnn(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)c2)cc1OC.
What is the InChIKey of 2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is APEZRVPODKFZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-35-11-12-37-23-4-3-18(13-24(23)36-2)19-14-29-33(16-19)26-31-21(17-38-26)25(34)30-20-15-28-6-5-22(20)32-9-7-27-8-10-32/h3-6,13-17,27H,7-12H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).