3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C22H22N6O5S — CID 18322736

IUPAC3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)c1cccnc1
InChIInChI=1S/C22H22N6O5S/c29-18(26-16(9-19(30)31)15-7-4-8-23-11-15)12-24-20(32)17-13-34-22(27-17)28-21(33)25-10-14-5-2-1-3-6-14/h1-8,11,13,16H,9-10,12H2,(H,24,32)(H,26,29)(H,30,31)(H2,25,27,28,33)
InChIKeyVYPOWHUOZSVSQJ-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.92
Rot. Bonds10

About 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 18322736) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID18322736
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)c1cccnc1
InChIInChI=1S/C22H22N6O5S/c29-18(26-16(9-19(30)31)15-7-4-8-23-11-15)12-24-20(32)17-13-34-22(27-17)28-21(33)25-10-14-5-2-1-3-6-14/h1-8,11,13,16H,9-10,12H2,(H,24,32)(H,26,29)(H,30,31)(H2,25,27,28,33)
InChIKeyVYPOWHUOZSVSQJ-UHFFFAOYSA-N
XLogP1.92
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic 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-(2-{[5-(3-Benzyl-ureido)-thiophene-3-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 9805222
3-(2-{[5-(3-Benzyl-ureido)-thiophene-2-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 44278548
(2S)-2-phenyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]acetamide
CID 87406347
5-[(2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 145489195
6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 49778445
6-[[4-[1-amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 49778883
6-[[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 49778887
6-[[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 49789177
2-(2-Benzamido-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
CID 127031758
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 137636047
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 137646365
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 137660783

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 18322736) is 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)c1cccnc1.
What is the InChIKey of 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is VYPOWHUOZSVSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c29-18(26-16(9-19(30)31)15-7-4-8-23-11-15)12-24-20(32)17-13-34-22(27-17)28-21(33)25-10-14-5-2-1-3-6-14/h1-8,11,13,16H,9-10,12H2,(H,24,32)(H,26,29)(H,30,31)(H2,25,27,28,33).
What are the key properties of 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 482.52 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 18322736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).