2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C26H27FN4O2S — CID 90184567

IUPAC2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(-c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H27FN4O2S/c1-26(2,3)31-24(18-8-10-19(27)11-9-18)22(15-29-31)25-30-20(16-34-25)13-23(32)28-14-17-6-5-7-21(12-17)33-4/h5-12,15-16H,13-14H2,1-4H3,(H,28,32)
InChIKeyYBWCEROYBPZARV-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.44
Rot. Bonds7

About 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 90184567) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID90184567
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2csc(-c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H27FN4O2S/c1-26(2,3)31-24(18-8-10-19(27)11-9-18)22(15-29-31)25-30-20(16-34-25)13-23(32)28-14-17-6-5-7-21(12-17)33-4/h5-12,15-16H,13-14H2,1-4H3,(H,28,32)
InChIKeyYBWCEROYBPZARV-UHFFFAOYSA-N
XLogP5.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 90184567) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cc2csc(-c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is YBWCEROYBPZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-26(2,3)31-24(18-8-10-19(27)11-9-18)22(15-29-31)25-30-20(16-34-25)13-23(32)28-14-17-6-5-7-21(12-17)33-4/h5-12,15-16H,13-14H2,1-4H3,(H,28,32).
What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 478.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 90184567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).