(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

C13H20N4O2S — CID 97441068

IUPAC(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyFLDBKECAEOSWPD-VXGBXAGGSA-N
MW296.40 g/mol
LogP0.73
Rot. Bonds2

About (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 97441068) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID97441068
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyFLDBKECAEOSWPD-VXGBXAGGSA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-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 (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 97441068) is (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.
What is the InChIKey of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is FLDBKECAEOSWPD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-2-17-10-11-4-8-16(13-14-6-3-7-15-13)9-5-12(11)20(17,18)19/h3,6-7,11-12H,2,4-5,8-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 296.40 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-ethyl-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 97441068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).