4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid

C21H22N2O3S — CID 120537665

IUPAC4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CCCc2ccc3ccccc3c2)sc1C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-13-19(21(25)26)27-20(23-13)14(2)22-18(24)9-5-6-15-10-11-16-7-3-4-8-17(16)12-15/h3-4,7-8,10-12,14H,5-6,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyOUOKJGQYEFJWNS-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.50
Rot. Bonds7

About 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 120537665) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID120537665
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CCCc2ccc3ccccc3c2)sc1C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-13-19(21(25)26)27-20(23-13)14(2)22-18(24)9-5-6-15-10-11-16-7-3-4-8-17(16)12-15/h3-4,7-8,10-12,14H,5-6,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyOUOKJGQYEFJWNS-UHFFFAOYSA-N
XLogP4.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid 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

4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
4-methyl-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154423
3-(5-naphthalen-2-ylpentanoylamino)thiophene-2-carboxylic acid
CID 24765200
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 166430459
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537593
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537627
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[1-[[4-(dimethylcarbamoyl)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537583
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585
4-phenyl-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 7346867

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid (CID 120537665) is 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)NC(=O)CCCc2ccc3ccccc3c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OUOKJGQYEFJWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-19(21(25)26)27-20(23-13)14(2)22-18(24)9-5-6-15-10-11-16-7-3-4-8-17(16)12-15/h3-4,7-8,10-12,14H,5-6,9H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 120537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).