ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

C21H27N5O4S — CID 42437103

IUPACethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)CC1
InChIInChI=1S/C21H27N5O4S/c1-3-30-21(29)26-11-9-25(10-12-26)20(28)24-19-23-17(14-31-19)13-18(27)22-15(2)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,22,27)(H,23,24,28)/t15-/m1/s1
InChIKeyLKKTWPPIHMYLJO-OAHLLOKOSA-N
MW445.55 g/mol
LogP2.87
Rot. Bonds6

About ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 42437103) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID42437103
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nameethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)CC1
InChIInChI=1S/C21H27N5O4S/c1-3-30-21(29)26-11-9-25(10-12-26)20(28)24-19-23-17(14-31-19)13-18(27)22-15(2)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,22,27)(H,23,24,28)/t15-/m1/s1
InChIKeyLKKTWPPIHMYLJO-OAHLLOKOSA-N
XLogP2.87
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437024
ethyl 4-[[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42390638
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
3,5-dimethoxy-N-[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18568059
2-[[2-[2-(morpholine-4-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 23821726
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 55569851
N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 40881647
N-[4-[2-(ethoxyamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18169150
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
N-[2-oxo-2-[[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 3502903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (CID 42437103) is ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is LKKTWPPIHMYLJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-30-21(29)26-11-9-25(10-12-26)20(28)24-19-23-17(14-31-19)13-18(27)22-15(2)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3,(H,22,27)(H,23,24,28)/t15-/m1/s1.
What are the key properties of ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42437103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).