N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide

C21H16F2N4O2S — CID 56564014

IUPACN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCc1sc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C21H16F2N4O2S/c1-10-15(11-5-3-2-4-6-11)16(18(24)28)21(30-10)27-20(29)12-7-8-13-14(9-12)26-19(25-13)17(22)23/h2-9,17H,1H3,(H2,24,28)(H,25,26)(H,27,29)
InChIKeyOKJDVAJYXGYWST-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.89
Rot. Bonds5

About N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide

N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 56564014) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID56564014
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCc1sc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C21H16F2N4O2S/c1-10-15(11-5-3-2-4-6-11)16(18(24)28)21(30-10)27-20(29)12-7-8-13-14(9-12)26-19(25-13)17(22)23/h2-9,17H,1H3,(H2,24,28)(H,25,26)(H,27,29)
InChIKeyOKJDVAJYXGYWST-UHFFFAOYSA-N
XLogP4.89
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide (CID 56564014) is N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide is Cc1sc(NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is OKJDVAJYXGYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c1-10-15(11-5-3-2-4-6-11)16(18(24)28)21(30-10)27-20(29)12-7-8-13-14(9-12)26-19(25-13)17(22)23/h2-9,17H,1H3,(H2,24,28)(H,25,26)(H,27,29).
What are the key properties of N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide?
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56564014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).