ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate

C17H21N3O3S — CID 18322926

IUPACethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
SMILESCCOC(=O)CCCc1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-2-23-15(21)10-6-9-14-12-24-17(19-14)20-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H2,18,19,20,22)
InChIKeyVZNBHLPEGALHOD-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.35
Rot. Bonds8

About ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate

ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate (PubChem CID 18322926) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
PubChem CID18322926
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
SMILESCCOC(=O)CCCc1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-2-23-15(21)10-6-9-14-12-24-17(19-14)20-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H2,18,19,20,22)
InChIKeyVZNBHLPEGALHOD-UHFFFAOYSA-N
XLogP3.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
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
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
1-benzyl-3-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]urea
CID 110397912
N-[5-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]pentyl]-2-[(4-fluorophenyl)methoxy]acetamide
CID 87804784
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 87065383
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
ethyl 3-[2-[(3-chlorophenyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103487308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate?
The IUPAC name of ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate (CID 18322926) is ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate is CCOC(=O)CCCc1csc(NC(=O)NCc2ccccc2)n1.
What is the InChIKey of ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate?
The InChIKey is VZNBHLPEGALHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-23-15(21)10-6-9-14-12-24-17(19-14)20-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H2,18,19,20,22).
What are the key properties of ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate?
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate has a molecular weight of 347.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate is sourced from PubChem (CID 18322926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).