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

C18H22ClN3O3S — CID 55603428

IUPAC2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cc(C)on1
InChIInChI=1S/C18H22ClN3O3S/c1-12-10-13(21-25-12)11-22(2)18(24)16(8-9-26-3)20-17(23)14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,23)
InChIKeyXLPJLSSJGKATOZ-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.15
Rot. Bonds8

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

2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55603428) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55603428
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cc(C)on1
InChIInChI=1S/C18H22ClN3O3S/c1-12-10-13(21-25-12)11-22(2)18(24)16(8-9-26-3)20-17(23)14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,23)
InChIKeyXLPJLSSJGKATOZ-UHFFFAOYSA-N
XLogP3.15
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
N-[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55389624
N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55631571
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8940677
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-chloro-N-[1-[ethyl(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78796120
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55959590
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55603428) is 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1cc(C)on1.
What is the InChIKey of 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XLPJLSSJGKATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-12-10-13(21-25-12)11-22(2)18(24)16(8-9-26-3)20-17(23)14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,23).
What are the key properties of 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 395.91 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55603428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).