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

C18H30N4O2S — CID 97441088

IUPAC(3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1
InChIInChI=1S/C18H30N4O2S/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21/h11-12,14,16-17H,4-10,13H2,1-3H3/t16-,17-/m1/s1
InChIKeyFIHJKFSKJOZLKV-IAGOWNOFSA-N
MW366.53 g/mol
LogP2.32
Rot. Bonds5

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

(3aR,8aR)-6-(5-ethylpyrimidin-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 97441088) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (3aR,8aR)-6-(5-ethylpyrimidin-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(3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID97441088
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1
InChIInChI=1S/C18H30N4O2S/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21/h11-12,14,16-17H,4-10,13H2,1-3H3/t16-,17-/m1/s1
InChIKeyFIHJKFSKJOZLKV-IAGOWNOFSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-6-(5-ethylpyrimidin-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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Related Compounds

(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
(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
(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)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 127023286
(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
(3aS,8aS)-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 124817009
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-(5-ethylpyrimidin-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 (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 97441088) is (3aR,8aR)-6-(5-ethylpyrimidin-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 (3aR,8aR)-6-(5-ethylpyrimidin-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 (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is CCc1cnc(N2CC[C@@H]3CN(CCC(C)C)S(=O)(=O)[C@@H]3CC2)nc1.
What is the InChIKey of (3aR,8aR)-6-(5-ethylpyrimidin-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 FIHJKFSKJOZLKV-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-4-15-11-19-18(20-12-15)21-8-6-16-13-22(10-5-14(2)3)25(23,24)17(16)7-9-21/h11-12,14,16-17H,4-10,13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (3aR,8aR)-6-(5-ethylpyrimidin-2-yl)-2-(3-methylbutyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aR,8aR)-6-(5-ethylpyrimidin-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 366.53 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-(5-ethylpyrimidin-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 97441088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).