2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide

C22H23ClN4O2S — CID 55971072

IUPAC2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-30-14-11-20(26-21(28)18-5-2-3-6-19(18)23)22(29)25-17-9-7-16(8-10-17)15-27-13-4-12-24-27/h2-10,12-13,20H,11,14-15H2,1H3,(H,25,29)(H,26,28)
InChIKeyRKMCMZWTOZKINR-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.07
Rot. Bonds9

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide (PubChem CID 55971072) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
PubChem CID55971072
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-30-14-11-20(26-21(28)18-5-2-3-6-19(18)23)22(29)25-17-9-7-16(8-10-17)15-27-13-4-12-24-27/h2-10,12-13,20H,11,14-15H2,1H3,(H,25,29)(H,26,28)
InChIKeyRKMCMZWTOZKINR-UHFFFAOYSA-N
XLogP4.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55733989
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55683549
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55619442
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 46447705
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide (CID 55971072) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide?
The InChIKey is RKMCMZWTOZKINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-30-14-11-20(26-21(28)18-5-2-3-6-19(18)23)22(29)25-17-9-7-16(8-10-17)15-27-13-4-12-24-27/h2-10,12-13,20H,11,14-15H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide has a molecular weight of 442.97 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 55971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).