N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

C33H26FN5O2S — CID 143094319

IUPACN-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCc1ccccc1
InChIInChI=1S/C33H26FN5O2S/c1-38(32(41)23-10-6-3-7-11-23)25-12-13-27-26(21-25)36-33(39(27)19-17-22-8-4-2-5-9-22)37-31(40)29-15-14-28(42-29)24-16-18-35-30(34)20-24/h2-16,18,20-21H,17,19H2,1H3,(H,36,37,40)
InChIKeyVQYCJGLAOHPRAO-UHFFFAOYSA-N
MW575.67 g/mol
LogP7.07
Rot. Bonds8

About N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide

N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (PubChem CID 143094319) has the molecular formula C33H26FN5O2S and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
PubChem CID143094319
Molecular FormulaC33H26FN5O2S
Molecular Weight575.67 g/mol
Exact Mass575.18
IUPAC NameN-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCc1ccccc1
InChIInChI=1S/C33H26FN5O2S/c1-38(32(41)23-10-6-3-7-11-23)25-12-13-27-26(21-25)36-33(39(27)19-17-22-8-4-2-5-9-22)37-31(40)29-15-14-28(42-29)24-16-18-35-30(34)20-24/h2-16,18,20-21H,17,19H2,1H3,(H,36,37,40)
InChIKeyVQYCJGLAOHPRAO-UHFFFAOYSA-N
XLogP7.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide (CID 143094319) is N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCc1ccccc1.
What is the InChIKey of N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
The InChIKey is VQYCJGLAOHPRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O2S/c1-38(32(41)23-10-6-3-7-11-23)25-12-13-27-26(21-25)36-33(39(27)19-17-22-8-4-2-5-9-22)37-31(40)29-15-14-28(42-29)24-16-18-35-30(34)20-24/h2-16,18,20-21H,17,19H2,1H3,(H,36,37,40).
What are the key properties of N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide?
N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzoyl(methyl)amino]-1-(2-phenylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 143094319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).