N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide

C22H28N4OS — CID 46265407

IUPACN-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
SMILESCCCCNC(=O)Cc1csc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)n1
InChIInChI=1S/C22H28N4OS/c1-5-6-11-23-21(27)13-19-14-28-22(24-19)26-17(4)20(16(3)25-26)12-18-9-7-15(2)8-10-18/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27)
InChIKeyFSYLHXGXIOIOEE-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.30
Rot. Bonds8

About N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide

N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide (PubChem CID 46265407) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
PubChem CID46265407
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide
SMILESCCCCNC(=O)Cc1csc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)n1
InChIInChI=1S/C22H28N4OS/c1-5-6-11-23-21(27)13-19-14-28-22(24-19)26-17(4)20(16(3)25-26)12-18-9-7-15(2)8-10-18/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27)
InChIKeyFSYLHXGXIOIOEE-UHFFFAOYSA-N
XLogP4.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide (CID 46265407) is N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide is CCCCNC(=O)Cc1csc(-n2nc(C)c(Cc3ccc(C)cc3)c2C)n1.
What is the InChIKey of N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FSYLHXGXIOIOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-5-6-11-23-21(27)13-19-14-28-22(24-19)26-17(4)20(16(3)25-26)12-18-9-7-15(2)8-10-18/h7-10,14H,5-6,11-13H2,1-4H3,(H,23,27).
What are the key properties of N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide?
N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 396.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-[3,5-dimethyl-4-[(4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46265407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).