(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide

C19H26BrN3O3S — CID 95737506

IUPAC(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCC(=O)N1CSC[C@@H]1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H26BrN3O3S/c1-4-5-6-18(25)23-12-27-11-16(23)19(26)22(3)10-17(24)21-15-8-7-14(20)9-13(15)2/h7-9,16H,4-6,10-12H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyGISWGWDBCASDJG-MRXNPFEDSA-N
MW456.41 g/mol
LogP3.25
Rot. Bonds7

About (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide

(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide (PubChem CID 95737506) has the molecular formula C19H26BrN3O3S and a molecular weight of 456.41 g/mol. Its IUPAC name is (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide
PubChem CID95737506
Molecular FormulaC19H26BrN3O3S
Molecular Weight456.41 g/mol
Exact Mass455.09
IUPAC Name(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCC(=O)N1CSC[C@@H]1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H26BrN3O3S/c1-4-5-6-18(25)23-12-27-11-16(23)19(26)22(3)10-17(24)21-15-8-7-14(20)9-13(15)2/h7-9,16H,4-6,10-12H2,1-3H3,(H,21,24)/t16-/m1/s1
InChIKeyGISWGWDBCASDJG-MRXNPFEDSA-N
XLogP3.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
2-methyl-5-[(3-pentanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119255264
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
2-[acetyl(cyclopropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158463
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]-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 27761676
2-[acetyl(pentyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113166813
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-2-carboxamide;hydrochloride
CID 119684877
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylmorpholine-3-carboxamide;hydrochloride
CID 119684849

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide (CID 95737506) is (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide is CCCCC(=O)N1CSC[C@@H]1C(=O)N(C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is GISWGWDBCASDJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26BrN3O3S/c1-4-5-6-18(25)23-12-27-11-16(23)19(26)22(3)10-17(24)21-15-8-7-14(20)9-13(15)2/h7-9,16H,4-6,10-12H2,1-3H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide?
(4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-3-pentanoyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95737506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).