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

C20H28F3N3O5S — CID 127023639

IUPAC2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,8-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyNKECQMIEUNDPTD-GBNZRNLASA-N
MW479.52 g/mol
LogP1.63
Rot. Bonds4

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

2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127023639) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127023639
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC Name2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,8-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyNKECQMIEUNDPTD-GBNZRNLASA-N
XLogP1.63
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127023639) is 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1C[C@H]2CCN(Cc3ccccc3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NKECQMIEUNDPTD-GBNZRNLASA-N. The full InChI is InChI=1S/C18H27N3O3S.C2HF3O2/c1-19(2)18(22)14-21-13-16-8-10-20(11-9-17(16)25(21,23)24)12-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,8-14H2,1-2H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).