ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C16H18ClN3O2S — CID 1269494

IUPACethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-9-7-19(8-10-20)15-18-14(11-23-15)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyAGQZNIGGIBWSLJ-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.74
Rot. Bonds3

About ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 1269494) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID1269494
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Nameethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-9-7-19(8-10-20)15-18-14(11-23-15)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyAGQZNIGGIBWSLJ-UHFFFAOYSA-N
XLogP3.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 1269494) is ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is AGQZNIGGIBWSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-2-22-16(21)20-9-7-19(8-10-20)15-18-14(11-23-15)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 1269494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).