1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one

C15H20F5N5OS — CID 172594707

IUPAC1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
SMILESNc1ncc([C@@H](CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C15H20F5N5OS/c16-14(17)7-23-13(26)25(8-14)10(11-5-22-12(21)27-11)6-24-3-1-9(2-4-24)15(18,19)20/h5,9-10H,1-4,6-8H2,(H2,21,22)(H,23,26)/t10-/m1/s1
InChIKeyRVWGHXRJZCMWHG-SNVBAGLBSA-N
MW413.42 g/mol
LogP2.70
Rot. Bonds4

About 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one

1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one (PubChem CID 172594707) has the molecular formula C15H20F5N5OS and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
PubChem CID172594707
Molecular FormulaC15H20F5N5OS
Molecular Weight413.42 g/mol
Exact Mass413.13
IUPAC Name1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
SMILESNc1ncc([C@@H](CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1
InChIInChI=1S/C15H20F5N5OS/c16-14(17)7-23-13(26)25(8-14)10(11-5-22-12(21)27-11)6-24-3-1-9(2-4-24)15(18,19)20/h5,9-10H,1-4,6-8H2,(H2,21,22)(H,23,26)/t10-/m1/s1
InChIKeyRVWGHXRJZCMWHG-SNVBAGLBSA-N
XLogP2.70
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-Amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one;hydrochloride
CID 172594697
1-[1-(2-Amino-1,3-thiazol-5-yl)-2-cyclopropylethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 172594698
tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]carbamate
CID 172594706
tert-butyl N-[5-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-1,3-thiazol-2-yl]carbamate
CID 172594728
1-[1-(2-Amino-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 172594745
1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[(2S)-2-(fluoromethyl)morpholin-4-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 176133902
1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 176133944
1-[1-(2-amino-1,3-thiazol-5-yl)-2-[(2R,5R)-2,5-dimethylmorpholin-4-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 176133983
1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one
CID 176133987
N-[1-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 65531358
N-methyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-5-yl]ethanamine
CID 65531536
N-ethyl-1-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-5-yl]ethanamine
CID 65531733

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one?
The IUPAC name of 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one (CID 172594707) is 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one?
The canonical SMILES for 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one is Nc1ncc([C@@H](CN2CCC(C(F)(F)F)CC2)N2CC(F)(F)CNC2=O)s1.
What is the InChIKey of 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one?
The InChIKey is RVWGHXRJZCMWHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20F5N5OS/c16-14(17)7-23-13(26)25(8-14)10(11-5-22-12(21)27-11)6-24-3-1-9(2-4-24)15(18,19)20/h5,9-10H,1-4,6-8H2,(H2,21,22)(H,23,26)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one?
1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one has a molecular weight of 413.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-amino-1,3-thiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5,5-difluoro-1,3-diazinan-2-one is sourced from PubChem (CID 172594707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).