2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol

C21H27N3O5S2 — CID 146411327

IUPAC2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1(C(C)(C)O)CC1
InChIInChI=1S/C21H27N3O5S2/c1-12-16(24-18(22-12)30-17(23-24)19(2,3)25)13-7-8-14(29-6)15(11-13)31(27,28)21(9-10-21)20(4,5)26/h7-8,11,25-26H,9-10H2,1-6H3
InChIKeyVNVGEURSWHVIKX-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.08
Rot. Bonds6

About 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol

2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (PubChem CID 146411327) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
PubChem CID146411327
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1(C(C)(C)O)CC1
InChIInChI=1S/C21H27N3O5S2/c1-12-16(24-18(22-12)30-17(23-24)19(2,3)25)13-7-8-14(29-6)15(11-13)31(27,28)21(9-10-21)20(4,5)26/h7-8,11,25-26H,9-10H2,1-6H3
InChIKeyVNVGEURSWHVIKX-UHFFFAOYSA-N
XLogP3.08
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (CID 146411327) is 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1(C(C)(C)O)CC1.
What is the InChIKey of 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The InChIKey is VNVGEURSWHVIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-12-16(24-18(22-12)30-17(23-24)19(2,3)25)13-7-8-14(29-6)15(11-13)31(27,28)21(9-10-21)20(4,5)26/h7-8,11,25-26H,9-10H2,1-6H3.
What are the key properties of 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol has a molecular weight of 465.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1-(2-hydroxypropan-2-yl)cyclopropyl]sulfonyl-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 146411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).