N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide

C16H20N4O2S — CID 75370027

IUPACN-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide
SMILESCCCC(=O)Nc1cnn(CC(=O)Nc2ccc(SC)cc2)c1
InChIInChI=1S/C16H20N4O2S/c1-3-4-15(21)19-13-9-17-20(10-13)11-16(22)18-12-5-7-14(23-2)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyYHFGBKSLIHNJFF-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.98
Rot. Bonds7

About N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide

N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide (PubChem CID 75370027) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide.

Molecular Properties

Compound NameN-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide
PubChem CID75370027
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide
SMILESCCCC(=O)Nc1cnn(CC(=O)Nc2ccc(SC)cc2)c1
InChIInChI=1S/C16H20N4O2S/c1-3-4-15(21)19-13-9-17-20(10-13)11-16(22)18-12-5-7-14(23-2)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyYHFGBKSLIHNJFF-UHFFFAOYSA-N
XLogP2.98
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide?
The IUPAC name of N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide (CID 75370027) is N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide?
The canonical SMILES for N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide is CCCC(=O)Nc1cnn(CC(=O)Nc2ccc(SC)cc2)c1.
What is the InChIKey of N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide?
The InChIKey is YHFGBKSLIHNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-4-15(21)19-13-9-17-20(10-13)11-16(22)18-12-5-7-14(23-2)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide?
N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide has a molecular weight of 332.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methylsulfanylanilino)-2-oxoethyl]pyrazol-4-yl]butanamide is sourced from PubChem (CID 75370027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).