N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide

C26H34N4O2S — CID 42733567

IUPACN-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Cc1cccs1
InChIInChI=1S/C26H34N4O2S/c1-6-7-14-29(25(32)16-21-9-8-15-33-21)18-24(31)27-23-17-22(26(3,4)5)28-30(23)20-12-10-19(2)11-13-20/h8-13,15,17H,6-7,14,16,18H2,1-5H3,(H,27,31)
InChIKeyDTEZNJJZGICWHJ-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.35
Rot. Bonds9

About N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide

N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide (PubChem CID 42733567) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide
PubChem CID42733567
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Cc1cccs1
InChIInChI=1S/C26H34N4O2S/c1-6-7-14-29(25(32)16-21-9-8-15-33-21)18-24(31)27-23-17-22(26(3,4)5)28-30(23)20-12-10-19(2)11-13-20/h8-13,15,17H,6-7,14,16,18H2,1-5H3,(H,27,31)
InChIKeyDTEZNJJZGICWHJ-UHFFFAOYSA-N
XLogP5.35
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 1052212
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 42733309
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-butyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732351
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
ethyl 2-[[butyl-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]carbamoyl]amino]acetate
CID 4216898
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-butyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4279988
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide (CID 42733567) is N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Cc1cccs1.
What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide?
The InChIKey is DTEZNJJZGICWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-6-7-14-29(25(32)16-21-9-8-15-33-21)18-24(31)27-23-17-22(26(3,4)5)28-30(23)20-12-10-19(2)11-13-20/h8-13,15,17H,6-7,14,16,18H2,1-5H3,(H,27,31).
What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide?
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide has a molecular weight of 466.65 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42733567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).