2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H20ClN3O3S — CID 46520957

IUPAC2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C20H20ClN3O3S/c1-12-22-17-11-13(7-8-18(17)27-12)23-20(26)16(9-10-28-2)24-19(25)14-5-3-4-6-15(14)21/h3-8,11,16H,9-10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRHFLGYJMJDATJB-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.28
Rot. Bonds7

About 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 46520957) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID46520957
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2oc(C)nc2c1
InChIInChI=1S/C20H20ClN3O3S/c1-12-22-17-11-13(7-8-18(17)27-12)23-20(26)16(9-10-28-2)24-19(25)14-5-3-4-6-15(14)21/h3-8,11,16H,9-10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRHFLGYJMJDATJB-UHFFFAOYSA-N
XLogP4.28
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
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methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
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2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
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2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
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2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
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N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
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2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 46520957) is 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2oc(C)nc2c1.
What is the InChIKey of 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RHFLGYJMJDATJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-12-22-17-11-13(7-8-18(17)27-12)23-20(26)16(9-10-28-2)24-19(25)14-5-3-4-6-15(14)21/h3-8,11,16H,9-10H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 417.92 g/mol, XLogP of 4.28, 7 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-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46520957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).