N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C20H16F2N4O2S — CID 126737406

IUPACN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESNc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C20H16F2N4O2S/c21-18(22)16-6-7-17(29-16)19(28)25-20-24-14-8-11(10-27)4-5-15(14)26(20)13-3-1-2-12(23)9-13/h1-9,18,27H,10,23H2,(H,24,25,28)
InChIKeySLHJSYTUIIDZPY-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.35
Rot. Bonds5

About N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 126737406) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID126737406
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESNc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C20H16F2N4O2S/c21-18(22)16-6-7-17(29-16)19(28)25-20-24-14-8-11(10-27)4-5-15(14)26(20)13-3-1-2-12(23)9-13/h1-9,18,27H,10,23H2,(H,24,25,28)
InChIKeySLHJSYTUIIDZPY-UHFFFAOYSA-N
XLogP4.35
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 126737406) is N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is SLHJSYTUIIDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c21-18(22)16-6-7-17(29-16)19(28)25-20-24-14-8-11(10-27)4-5-15(14)26(20)13-3-1-2-12(23)9-13/h1-9,18,27H,10,23H2,(H,24,25,28).
What are the key properties of N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126737406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).