1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one

C12H16F2N4OS — CID 172594698

IUPAC1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one
SMILESNc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C12H16F2N4OS/c13-12(14)5-17-11(19)18(6-12)8(3-7-1-2-7)9-4-16-10(15)20-9/h4,7-8H,1-3,5-6H2,(H2,15,16)(H,17,19)
InChIKeyWWMWPKJVSZDOKA-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.23
Rot. Bonds4

About 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one

1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one (PubChem CID 172594698) has the molecular formula C12H16F2N4OS and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one
PubChem CID172594698
Molecular FormulaC12H16F2N4OS
Molecular Weight302.35 g/mol
Exact Mass302.10
IUPAC Name1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one
SMILESNc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C12H16F2N4OS/c13-12(14)5-17-11(19)18(6-12)8(3-7-1-2-7)9-4-16-10(15)20-9/h4,7-8H,1-3,5-6H2,(H2,15,16)(H,17,19)
InChIKeyWWMWPKJVSZDOKA-UHFFFAOYSA-N
XLogP2.23
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one?
The IUPAC name of 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one (CID 172594698) is 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one is Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1.
What is the InChIKey of 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one?
The InChIKey is WWMWPKJVSZDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4OS/c13-12(14)5-17-11(19)18(6-12)8(3-7-1-2-7)9-4-16-10(15)20-9/h4,7-8H,1-3,5-6H2,(H2,15,16)(H,17,19).
What are the key properties of 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one?
1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one has a molecular weight of 302.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one is sourced from PubChem (CID 172594698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).