N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide

C16H23BrN4O3S — CID 55332527

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4O3S/c1-10-8-11(17)4-5-12(10)19-14(22)9-21(2)15(23)13(6-7-25-3)20-16(18)24/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22)(H3,18,20,24)
InChIKeyWKSAWWPJVTXBDM-UHFFFAOYSA-N
MW431.36 g/mol
LogP1.94
Rot. Bonds8

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide (PubChem CID 55332527) has the molecular formula C16H23BrN4O3S and a molecular weight of 431.36 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
PubChem CID55332527
Molecular FormulaC16H23BrN4O3S
Molecular Weight431.36 g/mol
Exact Mass430.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4O3S/c1-10-8-11(17)4-5-12(10)19-14(22)9-21(2)15(23)13(6-7-25-3)20-16(18)24/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22)(H3,18,20,24)
InChIKeyWKSAWWPJVTXBDM-UHFFFAOYSA-N
XLogP1.94
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580192
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119684867
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95776819
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 55332635
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579965
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide (CID 55332527) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is WKSAWWPJVTXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3S/c1-10-8-11(17)4-5-12(10)19-14(22)9-21(2)15(23)13(6-7-25-3)20-16(18)24/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,22)(H3,18,20,24).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 431.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 55332527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).