ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate

C23H25N5O4S — CID 18323071

IUPACethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(NC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C23H25N5O4S/c1-2-32-20(29)12-18(24)16-8-10-17(11-9-16)26-21(30)19-14-33-23(27-19)28-22(31)25-13-15-6-4-3-5-7-15/h3-11,14,18H,2,12-13,24H2,1H3,(H,26,30)(H2,25,27,28,31)
InChIKeyCVQDJQHSHJMIHP-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.67
Rot. Bonds9

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

ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate (PubChem CID 18323071) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
PubChem CID18323071
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Nameethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1ccc(NC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C23H25N5O4S/c1-2-32-20(29)12-18(24)16-8-10-17(11-9-16)26-21(30)19-14-33-23(27-19)28-22(31)25-13-15-6-4-3-5-7-15/h3-11,14,18H,2,12-13,24H2,1H3,(H,26,30)(H2,25,27,28,31)
InChIKeyCVQDJQHSHJMIHP-UHFFFAOYSA-N
XLogP3.67
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate with MolForge

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Related Compounds

ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 18322885
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
CID 174390395
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid
CID 87182652
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
N-(4-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948187
3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 139937975
N-(4-methoxyphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948201

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate (CID 18323071) is ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate is CCOC(=O)CC(N)c1ccc(NC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate?
The InChIKey is CVQDJQHSHJMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-2-32-20(29)12-18(24)16-8-10-17(11-9-16)26-21(30)19-14-33-23(27-19)28-22(31)25-13-15-6-4-3-5-7-15/h3-11,14,18H,2,12-13,24H2,1H3,(H,26,30)(H2,25,27,28,31).
What are the key properties of ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate?
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate has a molecular weight of 467.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 18323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).