ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate

C16H19N3O4S2 — CID 139582152

IUPACethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ncsc2-c2ccccc2)CC1
InChIInChI=1S/C16H19N3O4S2/c1-2-23-16(20)18-8-10-19(11-9-18)25(21,22)15-14(24-12-17-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyCGTDLLZYWIOHHX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 139582152) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID139582152
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Nameethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ncsc2-c2ccccc2)CC1
InChIInChI=1S/C16H19N3O4S2/c1-2-23-16(20)18-8-10-19(11-9-18)25(21,22)15-14(24-12-17-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyCGTDLLZYWIOHHX-UHFFFAOYSA-N
XLogP2.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate (CID 139582152) is ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ncsc2-c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is CGTDLLZYWIOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-2-23-16(20)18-8-10-19(11-9-18)25(21,22)15-14(24-12-17-15)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-phenyl-1,3-thiazol-4-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 139582152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).