2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H25ClN4O2S — CID 55733989

IUPAC2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(C)Cn1cccn1
InChIInChI=1S/C19H25ClN4O2S/c1-14(13-24-10-5-9-22-24)12-21-19(26)17(8-11-27-2)23-18(25)15-6-3-4-7-16(15)20/h3-7,9-10,14,17H,8,11-13H2,1-2H3,(H,21,26)(H,23,25)
InChIKeyBJHQRAMCSSBGNP-UHFFFAOYSA-N
MW408.96 g/mol
LogP2.84
Rot. Bonds10

About 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55733989) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55733989
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(C)Cn1cccn1
InChIInChI=1S/C19H25ClN4O2S/c1-14(13-24-10-5-9-22-24)12-21-19(26)17(8-11-27-2)23-18(25)15-6-3-4-7-16(15)20/h3-7,9-10,14,17H,8,11-13H2,1-2H3,(H,21,26)(H,23,25)
InChIKeyBJHQRAMCSSBGNP-UHFFFAOYSA-N
XLogP2.84
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55683549
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 46447705
2-methoxy-N-[1-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55979629
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-(3,4-dichlorophenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)propanamide
CID 55980921
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55733989) is 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NCC(C)Cn1cccn1.
What is the InChIKey of 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BJHQRAMCSSBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-14(13-24-10-5-9-22-24)12-21-19(26)17(8-11-27-2)23-18(25)15-6-3-4-7-16(15)20/h3-7,9-10,14,17H,8,11-13H2,1-2H3,(H,21,26)(H,23,25).
What are the key properties of 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 408.96 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55733989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).