2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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

C17H24F3N5O5S — CID 127023287

IUPAC2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O3S.C2HF3O2/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23;3-2(4,5)1(6)7/h3,6-7,12-13H,4-5,8-11H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyBMCTWHCREWPKHB-OJERSXHUSA-N
MW467.47 g/mol
LogP0.43
Rot. Bonds3

About 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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 127023287) has the molecular formula C17H24F3N5O5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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 CID127023287
Molecular FormulaC17H24F3N5O5S
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O3S.C2HF3O2/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23;3-2(4,5)1(6)7/h3,6-7,12-13H,4-5,8-11H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyBMCTWHCREWPKHB-OJERSXHUSA-N
XLogP0.43
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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 127023287) is 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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 BMCTWHCREWPKHB-OJERSXHUSA-N. The full InChI is InChI=1S/C15H23N5O3S.C2HF3O2/c1-18(2)14(21)11-20-10-12-4-8-19(15-16-6-3-7-17-15)9-5-13(12)24(20,22)23;3-2(4,5)1(6)7/h3,6-7,12-13H,4-5,8-11H2,1-2H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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)-1,1-dioxo-6-pyrimidin-2-yl-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 467.47 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-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 127023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).