2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H31Cl2N3O3S — CID 55519192

IUPAC2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31Cl2N3O3S/c1-14(2)19(26-7-9-29-10-8-26)13-24-21(28)18(6-11-30-3)25-20(27)16-5-4-15(22)12-17(16)23/h4-5,12,14,18-19H,6-11,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyMRYJYKWIMQBOMD-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.32
Rot. Bonds10

About 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55519192) has the molecular formula C21H31Cl2N3O3S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55519192
Molecular FormulaC21H31Cl2N3O3S
Molecular Weight476.47 g/mol
Exact Mass475.15
IUPAC Name2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H31Cl2N3O3S/c1-14(2)19(26-7-9-29-10-8-26)13-24-21(28)18(6-11-30-3)25-20(27)16-5-4-15(22)12-17(16)23/h4-5,12,14,18-19H,6-11,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyMRYJYKWIMQBOMD-UHFFFAOYSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25497257
2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25497250
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 55586216
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55454671

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55519192) is 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MRYJYKWIMQBOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O3S/c1-14(2)19(26-7-9-29-10-8-26)13-24-21(28)18(6-11-30-3)25-20(27)16-5-4-15(22)12-17(16)23/h4-5,12,14,18-19H,6-11,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 476.47 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55519192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).