1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one

C12H16F2N2OS — CID 118673413

IUPAC1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one
SMILESCc1sc(NC2CC(F)(F)C2)nc1C(=O)C(C)C
InChIInChI=1S/C12H16F2N2OS/c1-6(2)10(17)9-7(3)18-11(16-9)15-8-4-12(13,14)5-8/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyMBYWTGQNYGXCPS-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.50
Rot. Bonds4

About 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one

1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one (PubChem CID 118673413) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one
PubChem CID118673413
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one
SMILESCc1sc(NC2CC(F)(F)C2)nc1C(=O)C(C)C
InChIInChI=1S/C12H16F2N2OS/c1-6(2)10(17)9-7(3)18-11(16-9)15-8-4-12(13,14)5-8/h6,8H,4-5H2,1-3H3,(H,15,16)
InChIKeyMBYWTGQNYGXCPS-UHFFFAOYSA-N
XLogP3.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one (CID 118673413) is 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one is Cc1sc(NC2CC(F)(F)C2)nc1C(=O)C(C)C.
What is the InChIKey of 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one?
The InChIKey is MBYWTGQNYGXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-6(2)10(17)9-7(3)18-11(16-9)15-8-4-12(13,14)5-8/h6,8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one?
1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one has a molecular weight of 274.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,3-difluorocyclobutyl)amino]-5-methyl-1,3-thiazol-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118673413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).