4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one

C13H20N4OS — CID 55112004

IUPAC4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one
SMILESCCNC1CCCc2nc(N3CCNC(=O)C3)sc21
InChIInChI=1S/C13H20N4OS/c1-2-14-9-4-3-5-10-12(9)19-13(16-10)17-7-6-15-11(18)8-17/h9,14H,2-8H2,1H3,(H,15,18)
InChIKeyLORPQHNZCMUBQL-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.07
Rot. Bonds3

About 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one

4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one (PubChem CID 55112004) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one
PubChem CID55112004
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one
SMILESCCNC1CCCc2nc(N3CCNC(=O)C3)sc21
InChIInChI=1S/C13H20N4OS/c1-2-14-9-4-3-5-10-12(9)19-13(16-10)17-7-6-15-11(18)8-17/h9,14H,2-8H2,1H3,(H,15,18)
InChIKeyLORPQHNZCMUBQL-UHFFFAOYSA-N
XLogP1.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one?
The IUPAC name of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one (CID 55112004) is 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one?
The canonical SMILES for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one is CCNC1CCCc2nc(N3CCNC(=O)C3)sc21.
What is the InChIKey of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one?
The InChIKey is LORPQHNZCMUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-14-9-4-3-5-10-12(9)19-13(16-10)17-7-6-15-11(18)8-17/h9,14H,2-8H2,1H3,(H,15,18).
What are the key properties of 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one?
4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one has a molecular weight of 280.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one is sourced from PubChem (CID 55112004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).