N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide

C22H32N4O2S — CID 42740512

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)CSc1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-6-7-13-26(21(28)16-29-17-11-9-8-10-12-17)15-20(27)23-19-14-18(22(2,3)4)24-25(19)5/h8-12,14H,6-7,13,15-16H2,1-5H3,(H,23,27)
InChIKeyFYDGFTJOVIZPQO-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.08
Rot. Bonds9

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide (PubChem CID 42740512) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
PubChem CID42740512
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)CSc1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-6-7-13-26(21(28)16-29-17-11-9-8-10-12-17)15-20(27)23-19-14-18(22(2,3)4)24-25(19)5/h8-12,14H,6-7,13,15-16H2,1-5H3,(H,23,27)
InChIKeyFYDGFTJOVIZPQO-UHFFFAOYSA-N
XLogP4.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenylacetamide
CID 4556483
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]heptanamide
CID 42740507
2-[acetyl(butyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 42740478
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dichloroacetamide
CID 42740466
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42740482
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)dodecanamide
CID 3942086
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
N-butyl-2-chloro-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2-phenylacetamide
CID 3621663
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]acetamide
CID 42733558
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
N-butyl-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]pentanamide
CID 42732317

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide (CID 42740512) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)CSc1ccccc1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide?
The InChIKey is FYDGFTJOVIZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-6-7-13-26(21(28)16-29-17-11-9-8-10-12-17)15-20(27)23-19-14-18(22(2,3)4)24-25(19)5/h8-12,14H,6-7,13,15-16H2,1-5H3,(H,23,27).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide has a molecular weight of 416.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[butyl-(2-phenylsulfanylacetyl)amino]acetamide is sourced from PubChem (CID 42740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).