(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

C12H17FN4O2S — CID 124817009

IUPAC(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C12H17FN4O2S/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12/h6-7,9,11H,2-5,8H2,1H3/t9-,11-/m0/s1
InChIKeyKEDAMBBCGFVYTN-ONGXEEELSA-N
MW300.36 g/mol
LogP0.48
Rot. Bonds1

About (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124817009) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124817009
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Name(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C12H17FN4O2S/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12/h6-7,9,11H,2-5,8H2,1H3/t9-,11-/m0/s1
InChIKeyKEDAMBBCGFVYTN-ONGXEEELSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124817009) is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is KEDAMBBCGFVYTN-ONGXEEELSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c1-16-8-9-2-4-17(5-3-11(9)20(16,18)19)12-14-6-10(13)7-15-12/h6-7,9,11H,2-5,8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 300.36 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-methyl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124817009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).