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

C15H23FN4O2S — CID 124825876

IUPAC(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCC(C)CN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H23FN4O2S/c1-11(2)9-20-10-12-3-5-19(6-4-14(12)23(20,21)22)15-17-7-13(16)8-18-15/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyZKSRCMKHHSDKME-JSGCOSHPSA-N
MW342.44 g/mol
LogP1.50
Rot. Bonds3

About (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124825876) has the molecular formula C15H23FN4O2S and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124825876
Molecular FormulaC15H23FN4O2S
Molecular Weight342.44 g/mol
Exact Mass342.15
IUPAC Name(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCC(C)CN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H23FN4O2S/c1-11(2)9-20-10-12-3-5-19(6-4-14(12)23(20,21)22)15-17-7-13(16)8-18-15/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyZKSRCMKHHSDKME-JSGCOSHPSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124825876) is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CC(C)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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is ZKSRCMKHHSDKME-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H23FN4O2S/c1-11(2)9-20-10-12-3-5-19(6-4-14(12)23(20,21)22)15-17-7-13(16)8-18-15/h7-8,11-12,14H,3-6,9-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methylpropyl)-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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 342.44 g/mol, XLogP of 1.50, 3 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-(2-methylpropyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).