3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid

C21H21N5O4S — CID 71621315

IUPAC3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2snc(NCCC(=O)O)c2C(N)=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-12-4-2-3-5-15(12)25-21(30)24-14-8-6-13(7-9-14)18-17(19(22)29)20(26-31-18)23-11-10-16(27)28/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,26)(H,27,28)(H2,24,25,30)
InChIKeyZLVJUVDJYQHIAP-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.75
Rot. Bonds8

About 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid

3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid (PubChem CID 71621315) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid
PubChem CID71621315
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2snc(NCCC(=O)O)c2C(N)=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-12-4-2-3-5-15(12)25-21(30)24-14-8-6-13(7-9-14)18-17(19(22)29)20(26-31-18)23-11-10-16(27)28/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,26)(H,27,28)(H2,24,25,30)
InChIKeyZLVJUVDJYQHIAP-UHFFFAOYSA-N
XLogP3.75
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic 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

3-[[4-carbamoyl-5-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-3-yl]carbamoylamino]propanoic acid
CID 71620839
3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
CID 71621150
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
CID 155238660
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
3-(phenylcarbamoylamino)-5-propan-2-yl-1,2-thiazole-4-carboxamide
CID 134096713
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
1-(1,2,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)urea
CID 46261971

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid (CID 71621315) is 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2snc(NCCC(=O)O)c2C(N)=O)cc1.
What is the InChIKey of 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid?
The InChIKey is ZLVJUVDJYQHIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12-4-2-3-5-15(12)25-21(30)24-14-8-6-13(7-9-14)18-17(19(22)29)20(26-31-18)23-11-10-16(27)28/h2-9H,10-11H2,1H3,(H2,22,29)(H,23,26)(H,27,28)(H2,24,25,30).
What are the key properties of 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid?
3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid has a molecular weight of 439.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-3-yl]amino]propanoic acid is sourced from PubChem (CID 71621315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).