[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N4O5S — CID 127022377

IUPAC[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H22N4O3S.C2HF3O2/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21;3-2(4,5)1(6)7/h1-6,9,15,17H,7-8,10-13H2,(H,19,20);(H,6,7)/t15-,17-;/m1./s1
InChIKeyZVIIRHGKIOUJKQ-SSPJITILSA-N
MW488.49 g/mol
LogP2.11
Rot. Bonds3

About [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022377) has the molecular formula C20H23F3N4O5S and a molecular weight of 488.49 g/mol. Its IUPAC name is [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022377
Molecular FormulaC20H23F3N4O5S
Molecular Weight488.49 g/mol
Exact Mass488.13
IUPAC Name[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C18H22N4O3S.C2HF3O2/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21;3-2(4,5)1(6)7/h1-6,9,15,17H,7-8,10-13H2,(H,19,20);(H,6,7)/t15-,17-;/m1./s1
InChIKeyZVIIRHGKIOUJKQ-SSPJITILSA-N
XLogP2.11
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022377) is [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CC[C@@H]2CN(Cc3ccccc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZVIIRHGKIOUJKQ-SSPJITILSA-N. The full InChI is InChI=1S/C18H22N4O3S.C2HF3O2/c23-18(16-6-9-19-20-16)21-10-7-15-13-22(12-14-4-2-1-3-5-14)26(24,25)17(15)8-11-21;3-2(4,5)1(6)7/h1-6,9,15,17H,7-8,10-13H2,(H,19,20);(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 488.49 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).