6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H19F3N4O4S — CID 155862386

IUPAC6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1nc2c(s1)CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2S.C2HF3O2/c25-18(22-15-7-4-10-21-13-15)19-23-16-8-11-24(12-9-17(16)27-19)20(26)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12H2,(H,22,25);(H,6,7)
InChIKeyNHHFDEUCXIYVCG-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.66
Rot. Bonds3

About 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155862386) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155862386
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1nc2c(s1)CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2S.C2HF3O2/c25-18(22-15-7-4-10-21-13-15)19-23-16-8-11-24(12-9-17(16)27-19)20(26)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12H2,(H,22,25);(H,6,7)
InChIKeyNHHFDEUCXIYVCG-UHFFFAOYSA-N
XLogP3.66
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
CID 97442557
5-(4-benzamidobenzoyl)-N-hydroxy-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 71656684
N-(4-chlorophenyl)-6-(6-methylpyridine-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872420
3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155865947
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
2-benzyl-N-pyridin-3-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885366
6-[2-[methyl(propan-2-yl)amino]acetyl]-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131691807
6-(2-oxo-2-pyrrolidin-1-ylethyl)-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155858216
N-[5-(4-phenylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527432
6-(cyclohexylmethyl)-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872133
N-[5-(pyridine-3-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525644

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155862386) is 6-benzoyl-N-pyridin-3-yl-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 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)c1nc2c(s1)CCN(C(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NHHFDEUCXIYVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S.C2HF3O2/c25-18(22-15-7-4-10-21-13-15)19-23-16-8-11-24(12-9-17(16)27-19)20(26)14-5-2-1-3-6-14;3-2(4,5)1(6)7/h1-7,10,13H,8-9,11-12H2,(H,22,25);(H,6,7).
What are the key properties of 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).