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

C12H17ClF2N4OS — CID 172594697

IUPAC1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride
SMILESCl.Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C12H16F2N4OS.ClH/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);1H
InChIKeyUBXKVKHVGKUWMY-UHFFFAOYSA-N
MW338.81 g/mol
LogP2.65
Rot. Bonds4

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

1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride (PubChem CID 172594697) has the molecular formula C12H17ClF2N4OS and a molecular weight of 338.81 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;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride
PubChem CID172594697
Molecular FormulaC12H17ClF2N4OS
Molecular Weight338.81 g/mol
Exact Mass338.08
IUPAC Name1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride
SMILESCl.Nc1ncc(C(CC2CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C12H16F2N4OS.ClH/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);1H
InChIKeyUBXKVKHVGKUWMY-UHFFFAOYSA-N
XLogP2.65
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.65
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;hydrochloride?
The IUPAC name of 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride (CID 172594697) is 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride.
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;hydrochloride?
The canonical SMILES for 1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UBXKVKHVGKUWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4OS.ClH/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);1H.
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;hydrochloride?
1-[1-(2-amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride has a molecular weight of 338.81 g/mol, XLogP of 2.65, 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;hydrochloride is sourced from PubChem (CID 172594697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).