N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C18H27N3O4S — CID 55752115

IUPACN-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C18H27N3O4S/c1-21(2)16(22)9-11-19-18(24)14(10-12-26-4)20-17(23)13-7-5-6-8-15(13)25-3/h5-8,14H,9-12H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyIARPJLGKNWZEAF-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.14
Rot. Bonds10

About N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55752115) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55752115
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCC(=O)N(C)C
InChIInChI=1S/C18H27N3O4S/c1-21(2)16(22)9-11-19-18(24)14(10-12-26-4)20-17(23)13-7-5-6-8-15(13)25-3/h5-8,14H,9-12H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyIARPJLGKNWZEAF-UHFFFAOYSA-N
XLogP1.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
2-methoxy-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55749351

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55752115) is N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCCC(=O)N(C)C.
What is the InChIKey of N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is IARPJLGKNWZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-21(2)16(22)9-11-19-18(24)14(10-12-26-4)20-17(23)13-7-5-6-8-15(13)25-3/h5-8,14H,9-12H2,1-4H3,(H,19,24)(H,20,23).
What are the key properties of N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 381.50 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55752115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).