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

C20H25N3O4S2 — CID 167599474

IUPAC3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C4CC4)nn23)cc1S(=O)(=O)CC(C)(C)CO
InChIInChI=1S/C20H25N3O4S2/c1-12-17(23-19(21-12)28-18(22-23)13-5-6-13)14-7-8-15(27-4)16(9-14)29(25,26)11-20(2,3)10-24/h7-9,13,24H,5-6,10-11H2,1-4H3
InChIKeyJNKOESPWUSBMBT-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.44
Rot. Bonds7

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

3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol (PubChem CID 167599474) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol
PubChem CID167599474
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C4CC4)nn23)cc1S(=O)(=O)CC(C)(C)CO
InChIInChI=1S/C20H25N3O4S2/c1-12-17(23-19(21-12)28-18(22-23)13-5-6-13)14-7-8-15(27-4)16(9-14)29(25,26)11-20(2,3)10-24/h7-9,13,24H,5-6,10-11H2,1-4H3
InChIKeyJNKOESPWUSBMBT-UHFFFAOYSA-N
XLogP3.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol (CID 167599474) is 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol is COc1ccc(-c2c(C)nc3sc(C4CC4)nn23)cc1S(=O)(=O)CC(C)(C)CO.
What is the InChIKey of 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol?
The InChIKey is JNKOESPWUSBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-12-17(23-19(21-12)28-18(22-23)13-5-6-13)14-7-8-15(27-4)16(9-14)29(25,26)11-20(2,3)10-24/h7-9,13,24H,5-6,10-11H2,1-4H3.
What are the key properties of 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol?
3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol has a molecular weight of 435.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropyl-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-2-methoxyphenyl]sulfonyl-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 167599474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).