(3aR,8aR)-2-(2-methylpropyl)-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

C17H25F3N4O4S — CID 127022253

IUPAC(3aR,8aR)-2-(2-methylpropyl)-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
SMILESCC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21;3-2(4,5)1(6)7/h3,6-7,12-14H,4-5,8-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyBNTURFLSWKVEKZ-DTPOWOMPSA-N
MW438.47 g/mol
LogP2.00
Rot. Bonds3

About (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 127022253) has the molecular formula C17H25F3N4O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 CID127022253
Molecular FormulaC17H25F3N4O4S
Molecular Weight438.47 g/mol
Exact Mass438.15
IUPAC Name(3aR,8aR)-2-(2-methylpropyl)-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
SMILESCC(C)CN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2S.C2HF3O2/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21;3-2(4,5)1(6)7/h3,6-7,12-14H,4-5,8-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyBNTURFLSWKVEKZ-DTPOWOMPSA-N
XLogP2.00
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-2-(2-methylpropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 127022253) is (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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 CC(C)CN1C[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-(2-methylpropyl)-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 BNTURFLSWKVEKZ-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H24N4O2S.C2HF3O2/c1-12(2)10-19-11-13-4-8-18(15-16-6-3-7-17-15)9-5-14(13)22(19,20)21;3-2(4,5)1(6)7/h3,6-7,12-14H,4-5,8-11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (3aR,8aR)-2-(2-methylpropyl)-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-(2-methylpropyl)-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 438.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methylpropyl)-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 127022253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).