(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine

C23H26N4OS — CID 97254290

IUPAC(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine
SMILESCO[C@H](C)c1nc(CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cs1
InChIInChI=1S/C23H26N4OS/c1-16(26(3)13-19-14-29-23(25-19)17(2)28-4)18-9-11-20(12-10-18)27-15-24-21-7-5-6-8-22(21)27/h5-12,14-17H,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyYLCJPWMFEHLYTB-IAGOWNOFSA-N
MW406.56 g/mol
LogP5.38
Rot. Bonds7

About (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine

(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine (PubChem CID 97254290) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine
PubChem CID97254290
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine
SMILESCO[C@H](C)c1nc(CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cs1
InChIInChI=1S/C23H26N4OS/c1-16(26(3)13-19-14-29-23(25-19)17(2)28-4)18-9-11-20(12-10-18)27-15-24-21-7-5-6-8-22(21)27/h5-12,14-17H,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyYLCJPWMFEHLYTB-IAGOWNOFSA-N
XLogP5.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine (CID 97254290) is (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine is CO[C@H](C)c1nc(CN(C)[C@H](C)c2ccc(-n3cnc4ccccc43)cc2)cs1.
What is the InChIKey of (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine?
The InChIKey is YLCJPWMFEHLYTB-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16(26(3)13-19-14-29-23(25-19)17(2)28-4)18-9-11-20(12-10-18)27-15-24-21-7-5-6-8-22(21)27/h5-12,14-17H,13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine?
(1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine has a molecular weight of 406.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(benzimidazol-1-yl)phenyl]-N-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 97254290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).