1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea

C26H30N6O2S — CID 53470402

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3cccnc3)cs2)cc1
InChIInChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)
InChIKeyFNKUETGWXHXSHJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.73
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 53470402) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID53470402
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3cccnc3)cs2)cc1
InChIInChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)
InChIKeyFNKUETGWXHXSHJ-UHFFFAOYSA-N
XLogP5.73
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea (CID 53470402) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3cccnc3)cs2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is FNKUETGWXHXSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 490.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 53470402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).