N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N4O4S — CID 155849745

IUPACN-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-12(2)11-20-16(23)17-21-14-5-9-22(10-6-15(14)25-17)18(24)13-3-7-19-8-4-13;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,23);(H,6,7)
InChIKeySHMQBQWSQWWVFX-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.80
Rot. Bonds4

About N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155849745) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155849745
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC NameN-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c1-12(2)11-20-16(23)17-21-14-5-9-22(10-6-15(14)25-17)18(24)13-3-7-19-8-4-13;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,23);(H,6,7)
InChIKeySHMQBQWSQWWVFX-UHFFFAOYSA-N
XLogP2.80
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155849745) is N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1nc2c(s1)CCN(C(=O)c1ccncc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SHMQBQWSQWWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c1-12(2)11-20-16(23)17-21-14-5-9-22(10-6-15(14)25-17)18(24)13-3-7-19-8-4-13;3-2(4,5)1(6)7/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,23);(H,6,7).
What are the key properties of N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).