1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one

C17H20F3N3OS — CID 122149110

IUPAC1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
SMILESCC1CC(N)CCN1C(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H20F3N3OS/c1-10-8-12(21)6-7-23(10)16(24)5-4-15-22-13-9-11(17(18,19)20)2-3-14(13)25-15/h2-3,9-10,12H,4-8,21H2,1H3
InChIKeyDOVVTXASCQVLFW-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.59
Rot. Bonds3

About 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one

1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one (PubChem CID 122149110) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
PubChem CID122149110
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one
SMILESCC1CC(N)CCN1C(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C17H20F3N3OS/c1-10-8-12(21)6-7-23(10)16(24)5-4-15-22-13-9-11(17(18,19)20)2-3-14(13)25-15/h2-3,9-10,12H,4-8,21H2,1H3
InChIKeyDOVVTXASCQVLFW-UHFFFAOYSA-N
XLogP3.59
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one?
The IUPAC name of 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one (CID 122149110) is 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one?
The canonical SMILES for 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one is CC1CC(N)CCN1C(=O)CCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one?
The InChIKey is DOVVTXASCQVLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-10-8-12(21)6-7-23(10)16(24)5-4-15-22-13-9-11(17(18,19)20)2-3-14(13)25-15/h2-3,9-10,12H,4-8,21H2,1H3.
What are the key properties of 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one?
1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one has a molecular weight of 371.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylpiperidin-1-yl)-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-one is sourced from PubChem (CID 122149110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).