N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide

C21H20IN7O2 — CID 151208795

IUPACN-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(-n4cncn4)cccc32)CC1
InChIInChI=1S/C21H20IN7O2/c22-14-4-6-15(7-5-14)25-20(30)27-10-8-16(9-11-27)29-18-3-1-2-17(19(18)26-21(29)31)28-13-23-12-24-28/h1-7,12-13,16H,8-11H2,(H,25,30)(H,26,31)
InChIKeyNJVPCTLPHQFTDC-UHFFFAOYSA-N
MW529.34 g/mol
LogP3.38
Rot. Bonds3

About N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide

N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide (PubChem CID 151208795) has the molecular formula C21H20IN7O2 and a molecular weight of 529.34 g/mol. Its IUPAC name is N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide
PubChem CID151208795
Molecular FormulaC21H20IN7O2
Molecular Weight529.34 g/mol
Exact Mass529.07
IUPAC NameN-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(-n4cncn4)cccc32)CC1
InChIInChI=1S/C21H20IN7O2/c22-14-4-6-15(7-5-14)25-20(30)27-10-8-16(9-11-27)29-18-3-1-2-17(19(18)26-21(29)31)28-13-23-12-24-28/h1-7,12-13,16H,8-11H2,(H,25,30)(H,26,31)
InChIKeyNJVPCTLPHQFTDC-UHFFFAOYSA-N
XLogP3.38
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide (CID 151208795) is N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide is O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(-n4cncn4)cccc32)CC1.
What is the InChIKey of N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide?
The InChIKey is NJVPCTLPHQFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN7O2/c22-14-4-6-15(7-5-14)25-20(30)27-10-8-16(9-11-27)29-18-3-1-2-17(19(18)26-21(29)31)28-13-23-12-24-28/h1-7,12-13,16H,8-11H2,(H,25,30)(H,26,31).
What are the key properties of N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide?
N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide has a molecular weight of 529.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4-[2-oxo-4-(1,2,4-triazol-1-yl)-3H-benzimidazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 151208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).