(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate

C23H23N5O5S — CID 174390395

IUPAC(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
SMILESCCC(=O)NOC(=O)Cc1ccccc1NC(=O)c1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C23H23N5O5S/c1-2-19(29)28-33-20(30)12-16-10-6-7-11-17(16)25-21(31)18-14-34-23(26-18)27-22(32)24-13-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,25,31)(H,28,29)(H2,24,26,27,32)
InChIKeyPYISSYDPFUIXHO-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.24
Rot. Bonds8

About (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate

(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate (PubChem CID 174390395) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Name(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
PubChem CID174390395
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
SMILESCCC(=O)NOC(=O)Cc1ccccc1NC(=O)c1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C23H23N5O5S/c1-2-19(29)28-33-20(30)12-16-10-6-7-11-17(16)25-21(31)18-14-34-23(26-18)27-22(32)24-13-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,25,31)(H,28,29)(H2,24,26,27,32)
InChIKeyPYISSYDPFUIXHO-UHFFFAOYSA-N
XLogP3.24
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate 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

tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
2-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 65199403
methyl 2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550709
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate
CID 54348307
N-(2-bromophenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550682
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
2-amino-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-1,3-thiazole-4-carboxamide
CID 62787171
N-[(4-fluorophenyl)methyl]-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555777

Frequently Asked Questions

What is the IUPAC name of (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate (CID 174390395) is (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate is CCC(=O)NOC(=O)Cc1ccccc1NC(=O)c1csc(NC(=O)NCc2ccccc2)n1.
What is the InChIKey of (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate?
The InChIKey is PYISSYDPFUIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-2-19(29)28-33-20(30)12-16-10-6-7-11-17(16)25-21(31)18-14-34-23(26-18)27-22(32)24-13-15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,25,31)(H,28,29)(H2,24,26,27,32).
What are the key properties of (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate?
(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate has a molecular weight of 481.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 174390395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).