(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid

C18H25F2N3O4S — CID 154919030

IUPAC(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid
SMILESO=C(C1CCc2sc(N3CCOCC3)nc2C1)N1CCC(F)(F)CC1.O=CO
InChIInChI=1S/C17H23F2N3O2S.CH2O2/c18-17(19)3-5-21(6-4-17)15(23)12-1-2-14-13(11-12)20-16(25-14)22-7-9-24-10-8-22;2-1-3/h12H,1-11H2;1H,(H,2,3)
InChIKeyNWIBVUZJZYUZDT-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.04
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid

(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid (PubChem CID 154919030) has the molecular formula C18H25F2N3O4S and a molecular weight of 417.48 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid
PubChem CID154919030
Molecular FormulaC18H25F2N3O4S
Molecular Weight417.48 g/mol
Exact Mass417.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid
SMILESO=C(C1CCc2sc(N3CCOCC3)nc2C1)N1CCC(F)(F)CC1.O=CO
InChIInChI=1S/C17H23F2N3O2S.CH2O2/c18-17(19)3-5-21(6-4-17)15(23)12-1-2-14-13(11-12)20-16(25-14)22-7-9-24-10-8-22;2-1-3/h12H,1-11H2;1H,(H,2,3)
InChIKeyNWIBVUZJZYUZDT-UHFFFAOYSA-N
XLogP2.04
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid (CID 154919030) is (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid is O=C(C1CCc2sc(N3CCOCC3)nc2C1)N1CCC(F)(F)CC1.O=CO.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid?
The InChIKey is NWIBVUZJZYUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2S.CH2O2/c18-17(19)3-5-21(6-4-17)15(23)12-1-2-14-13(11-12)20-16(25-14)22-7-9-24-10-8-22;2-1-3/h12H,1-11H2;1H,(H,2,3).
What are the key properties of (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid?
(4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid has a molecular weight of 417.48 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone;formic acid is sourced from PubChem (CID 154919030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).