[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol

C22H26N4O4S2 — CID 146411770

IUPAC[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol
SMILESCOc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1S(=O)(=O)C1CNC1
InChIInChI=1S/C22H26N4O4S2/c1-12-19(13-3-8-17(30-2)18(9-13)32(28,29)16-10-23-11-16)26-21(24-12)31-20(25-26)22(27,14-4-5-14)15-6-7-15/h3,8-9,14-16,23,27H,4-7,10-11H2,1-2H3
InChIKeyZBGOWBJCQZNQLU-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.53
Rot. Bonds7

About [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol

[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol (PubChem CID 146411770) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol.

Molecular Properties

Compound Name[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol
PubChem CID146411770
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol
SMILESCOc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1S(=O)(=O)C1CNC1
InChIInChI=1S/C22H26N4O4S2/c1-12-19(13-3-8-17(30-2)18(9-13)32(28,29)16-10-23-11-16)26-21(24-12)31-20(25-26)22(27,14-4-5-14)15-6-7-15/h3,8-9,14-16,23,27H,4-7,10-11H2,1-2H3
InChIKeyZBGOWBJCQZNQLU-UHFFFAOYSA-N
XLogP2.53
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol?
The IUPAC name of [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol (CID 146411770) is [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol.
What is the SMILES notation for [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol?
The canonical SMILES for [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol is COc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1S(=O)(=O)C1CNC1.
What is the InChIKey of [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol?
The InChIKey is ZBGOWBJCQZNQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-12-19(13-3-8-17(30-2)18(9-13)32(28,29)16-10-23-11-16)26-21(24-12)31-20(25-26)22(27,14-4-5-14)15-6-7-15/h3,8-9,14-16,23,27H,4-7,10-11H2,1-2H3.
What are the key properties of [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol?
[5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol has a molecular weight of 474.61 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(azetidin-3-ylsulfonyl)-4-methoxyphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-dicyclopropylmethanol is sourced from PubChem (CID 146411770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).