1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

C32H37N3O4S — CID 159955768

IUPAC1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(OC)cc4SC)cc32)cc1C
InChIInChI=1S/C32H37N3O4S/c1-5-6-29(36)26-9-7-23(15-21(26)2)35-20-34-32-27(33-19-22-11-13-38-14-12-22)16-25(17-28(32)35)39-30-10-8-24(37-3)18-31(30)40-4/h7-10,15-18,20,22,33H,5-6,11-14,19H2,1-4H3
InChIKeyNALKXMRLJJQRAO-UHFFFAOYSA-N
MW559.73 g/mol
LogP7.68
Rot. Bonds11

About 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one

1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (PubChem CID 159955768) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
PubChem CID159955768
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
IUPAC Name1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(OC)cc4SC)cc32)cc1C
InChIInChI=1S/C32H37N3O4S/c1-5-6-29(36)26-9-7-23(15-21(26)2)35-20-34-32-27(33-19-22-11-13-38-14-12-22)16-25(17-28(32)35)39-30-10-8-24(37-3)18-31(30)40-4/h7-10,15-18,20,22,33H,5-6,11-14,19H2,1-4H3
InChIKeyNALKXMRLJJQRAO-UHFFFAOYSA-N
XLogP7.68
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The IUPAC name of 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one (CID 159955768) is 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The canonical SMILES for 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is CCCC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4ccc(OC)cc4SC)cc32)cc1C.
What is the InChIKey of 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
The InChIKey is NALKXMRLJJQRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-5-6-29(36)26-9-7-23(15-21(26)2)35-20-34-32-27(33-19-22-11-13-38-14-12-22)16-25(17-28(32)35)39-30-10-8-24(37-3)18-31(30)40-4/h7-10,15-18,20,22,33H,5-6,11-14,19H2,1-4H3.
What are the key properties of 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one?
1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one has a molecular weight of 559.73 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 159955768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).