(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

C13H15F2N3OS — CID 128530434

IUPAC(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCC12CCN(C(=O)c3snnc3C3CC3)CC1C2(F)F
InChIInChI=1S/C13H15F2N3OS/c1-12-4-5-18(6-8(12)13(12,14)15)11(19)10-9(7-2-3-7)16-17-20-10/h7-8H,2-6H2,1H3
InChIKeyFZLCVGOPLFSXMA-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.53
Rot. Bonds2

About (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 128530434) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Name(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID128530434
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCC12CCN(C(=O)c3snnc3C3CC3)CC1C2(F)F
InChIInChI=1S/C13H15F2N3OS/c1-12-4-5-18(6-8(12)13(12,14)15)11(19)10-9(7-2-3-7)16-17-20-10/h7-8H,2-6H2,1H3
InChIKeyFZLCVGOPLFSXMA-UHFFFAOYSA-N
XLogP2.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (CID 128530434) is (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is CC12CCN(C(=O)c3snnc3C3CC3)CC1C2(F)F.
What is the InChIKey of (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is FZLCVGOPLFSXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-12-4-5-18(6-8(12)13(12,14)15)11(19)10-9(7-2-3-7)16-17-20-10/h7-8H,2-6H2,1H3.
What are the key properties of (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
(4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 299.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylthiadiazol-5-yl)-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 128530434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).