3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide

C20H23N3O4S — CID 21137744

IUPAC3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide
SMILESCOc1ccc2nc(COc3ccc(CC(C(N)=O)S(C)=O)cc3)n(C)c2c1
InChIInChI=1S/C20H23N3O4S/c1-23-17-11-15(26-2)8-9-16(17)22-19(23)12-27-14-6-4-13(5-7-14)10-18(20(21)24)28(3)25/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)
InChIKeyPYGDDEAOIGHCQV-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.94
Rot. Bonds8

About 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide

3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide (PubChem CID 21137744) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide.

Molecular Properties

Compound Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide
PubChem CID21137744
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide
SMILESCOc1ccc2nc(COc3ccc(CC(C(N)=O)S(C)=O)cc3)n(C)c2c1
InChIInChI=1S/C20H23N3O4S/c1-23-17-11-15(26-2)8-9-16(17)22-19(23)12-27-14-6-4-13(5-7-14)10-18(20(21)24)28(3)25/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24)
InChIKeyPYGDDEAOIGHCQV-UHFFFAOYSA-N
XLogP1.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide?
The IUPAC name of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide (CID 21137744) is 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide.
What is the SMILES notation for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide?
The canonical SMILES for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide is COc1ccc2nc(COc3ccc(CC(C(N)=O)S(C)=O)cc3)n(C)c2c1.
What is the InChIKey of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide?
The InChIKey is PYGDDEAOIGHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23-17-11-15(26-2)8-9-16(17)22-19(23)12-27-14-6-4-13(5-7-14)10-18(20(21)24)28(3)25/h4-9,11,18H,10,12H2,1-3H3,(H2,21,24).
What are the key properties of 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide?
3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide has a molecular weight of 401.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-methylsulfinylpropanamide is sourced from PubChem (CID 21137744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).