N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C18H16F3N5O4S — CID 118743000

IUPACN-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3ccncc3)c2CO1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2S.C2HF3O2/c22-16(12-3-6-24-10-12)18-7-13-8-21-14(9-23-13)15(19-20-21)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-6,10,13H,7-9H2,(H,18,22);(H,6,7)
InChIKeyLIQDCEKYRKQZSD-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.36
Rot. Bonds4

About N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743000) has the molecular formula C18H16F3N5O4S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743000
Molecular FormulaC18H16F3N5O4S
Molecular Weight455.42 g/mol
Exact Mass455.09
IUPAC NameN-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1Cn2nnc(-c3ccncc3)c2CO1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2S.C2HF3O2/c22-16(12-3-6-24-10-12)18-7-13-8-21-14(9-23-13)15(19-20-21)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-6,10,13H,7-9H2,(H,18,22);(H,6,7)
InChIKeyLIQDCEKYRKQZSD-UHFFFAOYSA-N
XLogP2.36
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743000) is N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1Cn2nnc(-c3ccncc3)c2CO1)c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LIQDCEKYRKQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S.C2HF3O2/c22-16(12-3-6-24-10-12)18-7-13-8-21-14(9-23-13)15(19-20-21)11-1-4-17-5-2-11;3-2(4,5)1(6)7/h1-6,10,13H,7-9H2,(H,18,22);(H,6,7).
What are the key properties of N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).