4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine

C24H25FN4OS — CID 90165693

IUPAC4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1c(CF)cccc1Cn1c(C)nc2c(-c3nccs3)cc(N3CCOCC3)cc21
InChIInChI=1S/C24H25FN4OS/c1-16-18(14-25)4-3-5-19(16)15-29-17(2)27-23-21(24-26-6-11-31-24)12-20(13-22(23)29)28-7-9-30-10-8-28/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyFBWJPABTCAOPPG-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.13
Rot. Bonds5

About 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine

4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 90165693) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID90165693
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1c(CF)cccc1Cn1c(C)nc2c(-c3nccs3)cc(N3CCOCC3)cc21
InChIInChI=1S/C24H25FN4OS/c1-16-18(14-25)4-3-5-19(16)15-29-17(2)27-23-21(24-26-6-11-31-24)12-20(13-22(23)29)28-7-9-30-10-8-28/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyFBWJPABTCAOPPG-UHFFFAOYSA-N
XLogP5.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine (CID 90165693) is 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is Cc1c(CF)cccc1Cn1c(C)nc2c(-c3nccs3)cc(N3CCOCC3)cc21.
What is the InChIKey of 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is FBWJPABTCAOPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-16-18(14-25)4-3-5-19(16)15-29-17(2)27-23-21(24-26-6-11-31-24)12-20(13-22(23)29)28-7-9-30-10-8-28/h3-6,11-13H,7-10,14-15H2,1-2H3.
What are the key properties of 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 436.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 90165693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).