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

C20H31F3N4O4S — CID 127023286

IUPAC(3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2S.C2HF3O2/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21;3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyHAJVZXXPTMFTGY-GBNZRNLASA-N
MW480.55 g/mol
LogP2.95
Rot. Bonds5

About (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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 127023286) has the molecular formula C20H31F3N4O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
PubChem CID127023286
Molecular FormulaC20H31F3N4O4S
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Name(3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2S.C2HF3O2/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21;3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;(H,6,7)/t16-,17-;/m1./s1
InChIKeyHAJVZXXPTMFTGY-GBNZRNLASA-N
XLogP2.95
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid (CID 127023286) is (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid is CCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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 HAJVZXXPTMFTGY-GBNZRNLASA-N. The full InChI is InChI=1S/C18H30N4O2S.C2HF3O2/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21;3-2(4,5)1(6)7/h11-12,14,16-17H,4-10,13H2,1-3H3;(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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 480.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-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 127023286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).