5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C18H21F3N4O5S2 — CID 146411315

IUPAC5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C18H21F3N4O5S2/c1-9-14(25-16(23-9)31-15(24-25)17(2,3)27)10-5-6-11(30-4)12(7-10)32(28,29)22-8-13(26)18(19,20)21/h5-7,13,22,26-27H,8H2,1-4H3
InChIKeyJGFQSERJIAPHNA-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.20
Rot. Bonds7

About 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 146411315) has the molecular formula C18H21F3N4O5S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID146411315
Molecular FormulaC18H21F3N4O5S2
Molecular Weight494.52 g/mol
Exact Mass494.09
IUPAC Name5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C18H21F3N4O5S2/c1-9-14(25-16(23-9)31-15(24-25)17(2,3)27)10-5-6-11(30-4)12(7-10)32(28,29)22-8-13(26)18(19,20)21/h5-7,13,22,26-27H,8H2,1-4H3
InChIKeyJGFQSERJIAPHNA-UHFFFAOYSA-N
XLogP2.20
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 146411315) is 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is JGFQSERJIAPHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O5S2/c1-9-14(25-16(23-9)31-15(24-25)17(2,3)27)10-5-6-11(30-4)12(7-10)32(28,29)22-8-13(26)18(19,20)21/h5-7,13,22,26-27H,8H2,1-4H3.
What are the key properties of 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 494.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 146411315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).