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

C14H22N4O3S — CID 97441166

IUPAC(3aR,8aR)-2-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C14H22N4O3S/c1-21-10-9-18-11-12-3-7-17(14-15-5-2-6-16-14)8-4-13(12)22(18,19)20/h2,5-6,12-13H,3-4,7-11H2,1H3/t12-,13-/m1/s1
InChIKeyZZHCULLVAJIYID-CHWSQXEVSA-N
MW326.42 g/mol
LogP0.35
Rot. Bonds4

About (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 97441166) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID97441166
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name(3aR,8aR)-2-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C14H22N4O3S/c1-21-10-9-18-11-12-3-7-17(14-15-5-2-6-16-14)8-4-13(12)22(18,19)20/h2,5-6,12-13H,3-4,7-11H2,1H3/t12-,13-/m1/s1
InChIKeyZZHCULLVAJIYID-CHWSQXEVSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-2-(2-methoxyethyl)-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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Related Compounds

(3aR,8aR)-5-ethylsulfonyl-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378859
(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
(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97441138
2-[(3aR,8aR)-1,1-dioxo-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide
CID 97441159
(3aR,8aR)-2-(3-methylbutyl)-6-(5-methylpyrimidin-2-yl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 97523693
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743454
(3aS,8aR)-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 125256770
(3aS,8aR)-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 125258073
(3aR,8aR)-2-(2-methylpropyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 127022253
(3aR,8aR)-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 97441109
(3aR,8aR)-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 97523733
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 97441166) is (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-6-pyrimidin-2-yl-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is COCCN1C[C@H]2CCN(c3ncccn3)CC[C@H]2S1(=O)=O.
What is the InChIKey of (3aR,8aR)-2-(2-methoxyethyl)-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 ZZHCULLVAJIYID-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-21-10-9-18-11-12-3-7-17(14-15-5-2-6-16-14)8-4-13(12)22(18,19)20/h2,5-6,12-13H,3-4,7-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-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-(2-methoxyethyl)-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 326.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methoxyethyl)-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 97441166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).