4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

C21H22FN3O2S — CID 51334338

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC(c2cccc(F)c2)c2nccn2C)c(C)s1
InChIInChI=1S/C21H22FN3O2S/c1-13-11-17(14(2)28-13)18(26)7-8-19(27)24-20(21-23-9-10-25(21)3)15-5-4-6-16(22)12-15/h4-6,9-12,20H,7-8H2,1-3H3,(H,24,27)
InChIKeyHPXPQUIDWXXEJO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.11
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (PubChem CID 51334338) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
PubChem CID51334338
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NC(c2cccc(F)c2)c2nccn2C)c(C)s1
InChIInChI=1S/C21H22FN3O2S/c1-13-11-17(14(2)28-13)18(26)7-8-19(27)24-20(21-23-9-10-25(21)3)15-5-4-6-16(22)12-15/h4-6,9-12,20H,7-8H2,1-3H3,(H,24,27)
InChIKeyHPXPQUIDWXXEJO-UHFFFAOYSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 47014697
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31360214
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
3-(3-chloro-4-methylphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 24625692
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
4-(2,5-dimethylphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 25334647
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46647829
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 94755834
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-pyridin-3-yloxyacetamide
CID 94809705
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (CID 51334338) is 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NC(c2cccc(F)c2)c2nccn2C)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The InChIKey is HPXPQUIDWXXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13-11-17(14(2)28-13)18(26)7-8-19(27)24-20(21-23-9-10-25(21)3)15-5-4-6-16(22)12-15/h4-6,9-12,20H,7-8H2,1-3H3,(H,24,27).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide has a molecular weight of 399.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 51334338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).