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

C14H21FN4O3S — CID 124795324

IUPAC(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOCCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C14H21FN4O3S/c1-22-7-6-19-10-11-2-4-18(5-3-13(11)23(19,20)21)14-16-8-12(15)9-17-14/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1
InChIKeyPPHMCEINKDLTPY-AAEUAGOBSA-N
MW344.41 g/mol
LogP0.49
Rot. Bonds4

About (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124795324) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124795324
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOCCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C14H21FN4O3S/c1-22-7-6-19-10-11-2-4-18(5-3-13(11)23(19,20)21)14-16-8-12(15)9-17-14/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1
InChIKeyPPHMCEINKDLTPY-AAEUAGOBSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124795324) is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is COCCN1C[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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is PPHMCEINKDLTPY-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-22-7-6-19-10-11-2-4-18(5-3-13(11)23(19,20)21)14-16-8-12(15)9-17-14/h8-9,11,13H,2-7,10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-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-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 344.41 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(2-methoxyethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124795324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).