2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol

C21H25N5O4S2 — CID 58204106

IUPAC2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CN(S(=O)(=O)CCO)C3)cc1-2
InChIInChI=1S/C21H25N5O4S2/c1-13(2)26-20(22-12-23-26)21-24-19-16-9-14(3-4-17(16)30-7-5-18(19)31-21)15-10-25(11-15)32(28,29)8-6-27/h3-4,9,12-13,15,27H,5-8,10-11H2,1-2H3
InChIKeyIOGFKKZWXZXNSZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.31
Rot. Bonds6

About 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol

2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol (PubChem CID 58204106) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol
PubChem CID58204106
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CN(S(=O)(=O)CCO)C3)cc1-2
InChIInChI=1S/C21H25N5O4S2/c1-13(2)26-20(22-12-23-26)21-24-19-16-9-14(3-4-17(16)30-7-5-18(19)31-21)15-10-25(11-15)32(28,29)8-6-27/h3-4,9,12-13,15,27H,5-8,10-11H2,1-2H3
InChIKeyIOGFKKZWXZXNSZ-UHFFFAOYSA-N
XLogP2.31
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol with MolForge

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Related Compounds

N-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]ethanesulfonamide
CID 58203980
tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
CID 58204086
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
CID 123910802
1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one
CID 58203748
9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234979
5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]-1H-pyrimidine-2,4-dione
CID 58203691
8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
CID 162010275
2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 67050642
2-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methylamino]ethanol
CID 58203741
9-(azetidin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole
CID 67061328
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
CID 58204016
8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58204111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol?
The IUPAC name of 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol (CID 58204106) is 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol.
What is the SMILES notation for 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol?
The canonical SMILES for 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol is CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(C3CN(S(=O)(=O)CCO)C3)cc1-2.
What is the InChIKey of 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol?
The InChIKey is IOGFKKZWXZXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-13(2)26-20(22-12-23-26)21-24-19-16-9-14(3-4-17(16)30-7-5-18(19)31-21)15-10-25(11-15)32(28,29)8-6-27/h3-4,9,12-13,15,27H,5-8,10-11H2,1-2H3.
What are the key properties of 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol?
2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol has a molecular weight of 475.60 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol is sourced from PubChem (CID 58204106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).