(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

C15H21F3N4O4S — CID 155864623

IUPAC(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2S.C2HF3O2/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19;3-2(4,5)1(6)7/h3,6-7,11-12H,2,4-5,8-10H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyJYADPPFWPCEMJW-MNMPKAIFSA-N
MW410.42 g/mol
LogP1.36
Rot. Bonds2

About (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid

(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155864623) has the molecular formula C15H21F3N4O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155864623
Molecular FormulaC15H21F3N4O4S
Molecular Weight410.42 g/mol
Exact Mass410.12
IUPAC Name(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2S.C2HF3O2/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19;3-2(4,5)1(6)7/h3,6-7,11-12H,2,4-5,8-10H2,1H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyJYADPPFWPCEMJW-MNMPKAIFSA-N
XLogP1.36
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 155864623) is (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is CCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JYADPPFWPCEMJW-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H20N4O2S.C2HF3O2/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19;3-2(4,5)1(6)7/h3,6-7,11-12H,2,4-5,8-10H2,1H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 410.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).