(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C21H17FN4OS — CID 60587451

IUPAC(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cs1
InChIInChI=1S/C21H17FN4OS/c1-13-23-16(12-28-13)7-9-21(27)24-15-6-8-18-19(11-15)26-20(25-18)10-14-4-2-3-5-17(14)22/h2-9,11-12H,10H2,1H3,(H,24,27)(H,25,26)/b9-7+
InChIKeySLWRBUGTXPPIND-VQHVLOKHSA-N
MW392.46 g/mol
LogP4.71
Rot. Bonds5

About (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 60587451) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID60587451
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cs1
InChIInChI=1S/C21H17FN4OS/c1-13-23-16(12-28-13)7-9-21(27)24-15-6-8-18-19(11-15)26-20(25-18)10-14-4-2-3-5-17(14)22/h2-9,11-12H,10H2,1H3,(H,24,27)(H,25,26)/b9-7+
InChIKeySLWRBUGTXPPIND-VQHVLOKHSA-N
XLogP4.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 120503219
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylpentanamide
CID 119859268
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 52661403
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 60587521
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358317
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120798737
3-(2,3-dimethoxyphenyl)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]propanamide
CID 55815444
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 52661392
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 60587451) is (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)cs1.
What is the InChIKey of (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is SLWRBUGTXPPIND-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-13-23-16(12-28-13)7-9-21(27)24-15-6-8-18-19(11-15)26-20(25-18)10-14-4-2-3-5-17(14)22/h2-9,11-12H,10H2,1H3,(H,24,27)(H,25,26)/b9-7+.
What are the key properties of (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 60587451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).