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

C22H29N3O5S2 — CID 146411671

IUPAC4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1CCC(C)(O)CC1
InChIInChI=1S/C22H29N3O5S2/c1-13-18(25-20(23-13)31-19(24-25)21(2,3)26)14-6-7-16(30-5)17(12-14)32(28,29)15-8-10-22(4,27)11-9-15/h6-7,12,15,26-27H,8-11H2,1-5H3
InChIKeyBQVHTDSDTGYZTN-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.47
Rot. Bonds5

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

4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol (PubChem CID 146411671) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol
PubChem CID146411671
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1CCC(C)(O)CC1
InChIInChI=1S/C22H29N3O5S2/c1-13-18(25-20(23-13)31-19(24-25)21(2,3)26)14-6-7-16(30-5)17(12-14)32(28,29)15-8-10-22(4,27)11-9-15/h6-7,12,15,26-27H,8-11H2,1-5H3
InChIKeyBQVHTDSDTGYZTN-UHFFFAOYSA-N
XLogP3.47
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol (CID 146411671) is 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C1CCC(C)(O)CC1.
What is the InChIKey of 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol?
The InChIKey is BQVHTDSDTGYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-13-18(25-20(23-13)31-19(24-25)21(2,3)26)14-6-7-16(30-5)17(12-14)32(28,29)15-8-10-22(4,27)11-9-15/h6-7,12,15,26-27H,8-11H2,1-5H3.
What are the key properties of 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol?
4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol has a molecular weight of 479.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-1-methylcyclohexan-1-ol is sourced from PubChem (CID 146411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).