4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide

C21H18FN3OS — CID 37424239

IUPAC4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cn3ccnc3)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H18FN3OS/c1-14-19-17(22)3-2-4-18(19)27-20(14)21(26)24-11-15-5-7-16(8-6-15)12-25-10-9-23-13-25/h2-10,13H,11-12H2,1H3,(H,24,26)
InChIKeyKNZPCQSQKHVHMC-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.52
Rot. Bonds5

About 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide

4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 37424239) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID37424239
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(Cn3ccnc3)cc2)sc2cccc(F)c12
InChIInChI=1S/C21H18FN3OS/c1-14-19-17(22)3-2-4-18(19)27-20(14)21(26)24-11-15-5-7-16(8-6-15)12-25-10-9-23-13-25/h2-10,13H,11-12H2,1H3,(H,24,26)
InChIKeyKNZPCQSQKHVHMC-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570
4-fluoro-3-methyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-benzothiophene-2-carboxamide
CID 55716468
2,4-difluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35858985
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
4-fluoro-3-methoxy-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 50845886
4-fluoro-3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 38542555
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 34906914
3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517966
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 37426486
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 37424239) is 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCc2ccc(Cn3ccnc3)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KNZPCQSQKHVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-19-17(22)3-2-4-18(19)27-20(14)21(26)24-11-15-5-7-16(8-6-15)12-25-10-9-23-13-25/h2-10,13H,11-12H2,1H3,(H,24,26).
What are the key properties of 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 37424239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).