N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 118742892

IUPACN-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCc2onc(C(=O)NCCN(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)15(21)19-7-5-12-11(9-19)13(17-22-12)14(20)16-6-8-18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3,(H,16,20);(H,6,7)
InChIKeyJMWCDLXQSSTDTP-UHFFFAOYSA-N
MW422.40 g/mol
LogP1.14
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742892) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742892
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCc2onc(C(=O)NCCN(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)15(21)19-7-5-12-11(9-19)13(17-22-12)14(20)16-6-8-18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3,(H,16,20);(H,6,7)
InChIKeyJMWCDLXQSSTDTP-UHFFFAOYSA-N
XLogP1.14
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-5-[3-(1-methyl-3-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72899131
N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72917960
N,N-dimethyl-5-[3-(1-methyl-2-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72937319
N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 97404558
N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide
CID 97405657
3-N-[2-(dimethylamino)ethyl]-5-N,5-N-dimethyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 97515405
3-N-[2-(dimethylamino)ethyl]-5-N-propan-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 97515407
N-[3-(diethylamino)propyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 20923906
5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 70738623
3-N-[2-(dimethylamino)ethyl]-5-N-propan-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxamide;2,2,2-trifluoroacetic acid
CID 118742887
N-[[5-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745658
[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-2-yl]carbamic acid
CID 66969754

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118742892) is N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCc2onc(C(=O)NCCN(C)C)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JMWCDLXQSSTDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c1-10(2)15(21)19-7-5-12-11(9-19)13(17-22-12)14(20)16-6-8-18(3)4;3-2(4,5)1(6)7/h10H,5-9H2,1-4H3,(H,16,20);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).