ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate

C17H21ClN4O3S — CID 71790386

IUPACethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-3-25-17(24)22-9-7-21(8-10-22)14(23)11-20(2)16-19-15-12(18)5-4-6-13(15)26-16/h4-6H,3,7-11H2,1-2H3
InChIKeyXJVKPIIDHPYLJZ-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.69
Rot. Bonds4

About ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate (PubChem CID 71790386) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate
PubChem CID71790386
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-3-25-17(24)22-9-7-21(8-10-22)14(23)11-20(2)16-19-15-12(18)5-4-6-13(15)26-16/h4-6H,3,7-11H2,1-2H3
InChIKeyXJVKPIIDHPYLJZ-UHFFFAOYSA-N
XLogP2.69
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate (CID 71790386) is ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is XJVKPIIDHPYLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-3-25-17(24)22-9-7-21(8-10-22)14(23)11-20(2)16-19-15-12(18)5-4-6-13(15)26-16/h4-6H,3,7-11H2,1-2H3.
What are the key properties of ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 396.90 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71790386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).