N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C18H26N2O4S — CID 51238302

IUPACN-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-12(2)16(19-17(21)15-8-6-5-7-13(15)3)18(22)20(4)14-9-10-25(23,24)11-14/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21)
InChIKeyLKVAOZYCNQIXNS-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.39
Rot. Bonds5

About N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 51238302) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID51238302
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-12(2)16(19-17(21)15-8-6-5-7-13(15)3)18(22)20(4)14-9-10-25(23,24)11-14/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21)
InChIKeyLKVAOZYCNQIXNS-UHFFFAOYSA-N
XLogP1.39
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564740
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
CID 113013675
[(3S)-1,1-dioxothiolan-3-yl]-[(1S)-2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]azanium
CID 7360340
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
CID 51266160
N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51472064
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 51238302) is N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C(=O)N(C)C1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is LKVAOZYCNQIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-12(2)16(19-17(21)15-8-6-5-7-13(15)3)18(22)20(4)14-9-10-25(23,24)11-14/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21).
What are the key properties of N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 366.48 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 51238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).