[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone

C18H16F2N8OS — CID 171652987

IUPAC[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
SMILESCc1snnc1C(=O)N1CCCC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1
InChIInChI=1S/C18H16F2N8OS/c1-8-13(24-26-30-8)17(29)27-4-2-3-9(7-27)15-23-16-11-5-10(19)6-12(20)14(11)22-18(21)28(16)25-15/h5-6,9H,2-4,7H2,1H3,(H2,21,22)
InChIKeyQGAJFCMHUMTMIW-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.32
Rot. Bonds2

About [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone

[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone (PubChem CID 171652987) has the molecular formula C18H16F2N8OS and a molecular weight of 430.44 g/mol. Its IUPAC name is [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
PubChem CID171652987
Molecular FormulaC18H16F2N8OS
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Name[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
SMILESCc1snnc1C(=O)N1CCCC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1
InChIInChI=1S/C18H16F2N8OS/c1-8-13(24-26-30-8)17(29)27-4-2-3-9(7-27)15-23-16-11-5-10(19)6-12(20)14(11)22-18(21)28(16)25-15/h5-6,9H,2-4,7H2,1H3,(H2,21,22)
InChIKeyQGAJFCMHUMTMIW-UHFFFAOYSA-N
XLogP2.32
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
CID 146650750
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 171652376
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
CID 171653113
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone
CID 171652358
(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one
CID 171653094
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]methanone
CID 171652858
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-ethylimidazol-2-yl)methanone
CID 171652797
(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one
CID 171652647
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 171652411
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
CID 171652870
acetylene;[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-cyclopropylmethanone;3-methyl-1,2,4-oxadiazole
CID 171652658
(2R,3R)-3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
CID 146651087

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?
The IUPAC name of [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone (CID 171652987) is [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone.
What is the SMILES notation for [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?
The canonical SMILES for [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone is Cc1snnc1C(=O)N1CCCC(c2nc3c4cc(F)cc(F)c4nc(N)n3n2)C1.
What is the InChIKey of [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?
The InChIKey is QGAJFCMHUMTMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8OS/c1-8-13(24-26-30-8)17(29)27-4-2-3-9(7-27)15-23-16-11-5-10(19)6-12(20)14(11)22-18(21)28(16)25-15/h5-6,9H,2-4,7H2,1H3,(H2,21,22).
What are the key properties of [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone?
[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone has a molecular weight of 430.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone is sourced from PubChem (CID 171652987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).