ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

C18H23N5O4S2 — CID 42436968

IUPACethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)NCc3cccs3)cs2)CC1
InChIInChI=1S/C18H23N5O4S2/c1-2-27-18(26)23-7-5-22(6-8-23)17(25)21-16-20-13(12-29-16)10-15(24)19-11-14-4-3-9-28-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyCGRIZTTVFIYSBR-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.37
Rot. Bonds6

About ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 42436968) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID42436968
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Nameethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)NCc3cccs3)cs2)CC1
InChIInChI=1S/C18H23N5O4S2/c1-2-27-18(26)23-7-5-22(6-8-23)17(25)21-16-20-13(12-29-16)10-15(24)19-11-14-4-3-9-28-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,24)(H,20,21,25)
InChIKeyCGRIZTTVFIYSBR-UHFFFAOYSA-N
XLogP2.37
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (CID 42436968) is ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)NCc3cccs3)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is CGRIZTTVFIYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-2-27-18(26)23-7-5-22(6-8-23)17(25)21-16-20-13(12-29-16)10-15(24)19-11-14-4-3-9-28-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,24)(H,20,21,25).
What are the key properties of ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 437.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42436968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).