4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one

C12H18N4OS — CID 64977727

IUPAC4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1nc2c(s1)CCCC2N
InChIInChI=1S/C12H18N4OS/c1-7-11(17)14-5-6-16(7)12-15-10-8(13)3-2-4-9(10)18-12/h7-8H,2-6,13H2,1H3,(H,14,17)
InChIKeyZKZVXHXBOUWGBA-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.80
Rot. Bonds1

About 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one

4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one (PubChem CID 64977727) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one
PubChem CID64977727
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1nc2c(s1)CCCC2N
InChIInChI=1S/C12H18N4OS/c1-7-11(17)14-5-6-16(7)12-15-10-8(13)3-2-4-9(10)18-12/h7-8H,2-6,13H2,1H3,(H,14,17)
InChIKeyZKZVXHXBOUWGBA-UHFFFAOYSA-N
XLogP0.80
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one (CID 64977727) is 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1nc2c(s1)CCCC2N.
What is the InChIKey of 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one?
The InChIKey is ZKZVXHXBOUWGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-7-11(17)14-5-6-16(7)12-15-10-8(13)3-2-4-9(10)18-12/h7-8H,2-6,13H2,1H3,(H,14,17).
What are the key properties of 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one?
4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one has a molecular weight of 266.37 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 64977727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).