4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one

C13H22N4OS — CID 63607199

IUPAC4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ncc(CNC(C)(C)C)s1
InChIInChI=1S/C13H22N4OS/c1-9-11(18)14-5-6-17(9)12-15-7-10(19-12)8-16-13(2,3)4/h7,9,16H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyFGCSWLVSBSYLNA-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.36
Rot. Bonds3

About 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one

4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one (PubChem CID 63607199) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one
PubChem CID63607199
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ncc(CNC(C)(C)C)s1
InChIInChI=1S/C13H22N4OS/c1-9-11(18)14-5-6-17(9)12-15-7-10(19-12)8-16-13(2,3)4/h7,9,16H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyFGCSWLVSBSYLNA-UHFFFAOYSA-N
XLogP1.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one (CID 63607199) is 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ncc(CNC(C)(C)C)s1.
What is the InChIKey of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one?
The InChIKey is FGCSWLVSBSYLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9-11(18)14-5-6-17(9)12-15-7-10(19-12)8-16-13(2,3)4/h7,9,16H,5-6,8H2,1-4H3,(H,14,18).
What are the key properties of 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one?
4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one has a molecular weight of 282.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(tert-butylamino)methyl]-1,3-thiazol-2-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63607199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).