3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one

C21H21FN4OS — CID 73387296

IUPAC3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
SMILESCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)cs1
InChIInChI=1S/C21H21FN4OS/c1-13-10-15(22)5-6-16(13)20-23-18(12-28-20)14-4-7-17-19(11-14)26(21(27)24-17)9-8-25(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)
InChIKeyOMSJHPKBAGBTKA-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.13
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one

3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one (PubChem CID 73387296) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
PubChem CID73387296
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one
SMILESCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)cs1
InChIInChI=1S/C21H21FN4OS/c1-13-10-15(22)5-6-16(13)20-23-18(12-28-20)14-4-7-17-19(11-14)26(21(27)24-17)9-8-25(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27)
InChIKeyOMSJHPKBAGBTKA-UHFFFAOYSA-N
XLogP4.13
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one (CID 73387296) is 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one is Cc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)n(CCN(C)C)c3c2)cs1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OMSJHPKBAGBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-13-10-15(22)5-6-16(13)20-23-18(12-28-20)14-4-7-17-19(11-14)26(21(27)24-17)9-8-25(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,24,27).
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one?
3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one has a molecular weight of 396.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 73387296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).