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

C16H25FN4O2S — CID 124826427

IUPAC(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCC(C)CCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C16H25FN4O2S/c1-12(2)3-8-21-11-13-4-6-20(7-5-15(13)24(21,22)23)16-18-9-14(17)10-19-16/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1
InChIKeyXRSNPTHWEWRNBY-ZFWWWQNUSA-N
MW356.47 g/mol
LogP1.89
Rot. Bonds4

About (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124826427) has the molecular formula C16H25FN4O2S and a molecular weight of 356.47 g/mol. Its IUPAC name is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124826427
Molecular FormulaC16H25FN4O2S
Molecular Weight356.47 g/mol
Exact Mass356.17
IUPAC Name(3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCC(C)CCN1C[C@@H]2CCN(c3ncc(F)cn3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C16H25FN4O2S/c1-12(2)3-8-21-11-13-4-6-20(7-5-15(13)24(21,22)23)16-18-9-14(17)10-19-16/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1
InChIKeyXRSNPTHWEWRNBY-ZFWWWQNUSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124826427) is (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CC(C)CCN1C[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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is XRSNPTHWEWRNBY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H25FN4O2S/c1-12(2)3-8-21-11-13-4-6-20(7-5-15(13)24(21,22)23)16-18-9-14(17)10-19-16/h9-10,12-13,15H,3-8,11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (3aS,8aS)-6-(5-fluoropyrimidin-2-yl)-2-(3-methylbutyl)-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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 356.47 g/mol, XLogP of 1.89, 4 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-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124826427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).