3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol

C24H29N3O3S2 — CID 146411361

IUPAC3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1SC1CC(C)(O)C1
InChIInChI=1S/C24H29N3O3S2/c1-13-20(14-4-9-18(30-3)19(10-14)31-17-11-23(2,28)12-17)27-22(25-13)32-21(26-27)24(29,15-5-6-15)16-7-8-16/h4,9-10,15-17,28-29H,5-8,11-12H2,1-3H3
InChIKeyCLJJQTKJDQBLFM-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.79
Rot. Bonds7

About 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol

3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol (PubChem CID 146411361) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol
PubChem CID146411361
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1SC1CC(C)(O)C1
InChIInChI=1S/C24H29N3O3S2/c1-13-20(14-4-9-18(30-3)19(10-14)31-17-11-23(2,28)12-17)27-22(25-13)32-21(26-27)24(29,15-5-6-15)16-7-8-16/h4,9-10,15-17,28-29H,5-8,11-12H2,1-3H3
InChIKeyCLJJQTKJDQBLFM-UHFFFAOYSA-N
XLogP4.79
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol (CID 146411361) is 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol is COc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1SC1CC(C)(O)C1.
What is the InChIKey of 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol?
The InChIKey is CLJJQTKJDQBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-13-20(14-4-9-18(30-3)19(10-14)31-17-11-23(2,28)12-17)27-22(25-13)32-21(26-27)24(29,15-5-6-15)16-7-8-16/h4,9-10,15-17,28-29H,5-8,11-12H2,1-3H3.
What are the key properties of 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol?
3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol has a molecular weight of 471.65 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfanyl-1-methylcyclobutan-1-ol is sourced from PubChem (CID 146411361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).