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

C25H26FN5OS — CID 86721200

IUPAC2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCN(Cc1ccncc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN5OS/c1-25(2,3)31-23(18-5-7-19(26)8-6-18)21(14-28-31)24-29-20(16-33-24)13-22(32)30(4)15-17-9-11-27-12-10-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyJNVSOAZOOODRHB-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.16
Rot. Bonds6

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

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 86721200) has the molecular formula C25H26FN5OS and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID86721200
Molecular FormulaC25H26FN5OS
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCN(Cc1ccncc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN5OS/c1-25(2,3)31-23(18-5-7-19(26)8-6-18)21(14-28-31)24-29-20(16-33-24)13-22(32)30(4)15-17-9-11-27-12-10-17/h5-12,14,16H,13,15H2,1-4H3
InChIKeyJNVSOAZOOODRHB-UHFFFAOYSA-N
XLogP5.16
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 24791640
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CID 1476731
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CID 10915811
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CID 24792955
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CID 44290851
CID 44290851
CID 44290852
CID 44290852
CID 44290875
CID 44290875
CID 137638508
CID 137638508
CID 90280225
CID 90280225
CID 24790771
CID 24790771
CID 24817631
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CID 24792010
CID 24792010

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-methyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide (CID 86721200) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide is CN(Cc1ccncc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is JNVSOAZOOODRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS/c1-25(2,3)31-23(18-5-7-19(26)8-6-18)21(14-28-31)24-29-20(16-33-24)13-22(32)30(4)15-17-9-11-27-12-10-17/h5-12,14,16H,13,15H2,1-4H3.
What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide?
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 463.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 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-methyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 86721200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).