N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide

C22H20N4O2 — CID 29131410

IUPACN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1)c1ccco1
InChIInChI=1S/C22H20N4O2/c27-22(20-7-3-14-28-20)23-16-8-10-17(11-9-16)25-12-4-13-26-19-6-2-1-5-18(19)24-21(26)15-25/h1-3,5-11,14H,4,12-13,15H2,(H,23,27)
InChIKeyOWUFVAIUGKCQRK-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.29
Rot. Bonds3

About N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide

N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 29131410) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide
PubChem CID29131410
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1)c1ccco1
InChIInChI=1S/C22H20N4O2/c27-22(20-7-3-14-28-20)23-16-8-10-17(11-9-16)25-12-4-13-26-19-6-2-1-5-18(19)24-21(26)15-25/h1-3,5-11,14H,4,12-13,15H2,(H,23,27)
InChIKeyOWUFVAIUGKCQRK-UHFFFAOYSA-N
XLogP4.29
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 29133413
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26243989
N-(2-cyclohexyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)furan-2-carboxamide
CID 666129
2-methyl-N-[3-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]propanamide
CID 45491338
2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide
CID 142931774
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-(4-benzylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 112985405
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)furan-2-carboxamide
CID 71789966
N-phenazin-2-ylfuran-2-carboxamide
CID 73349396
N-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carboxamide
CID 110666832
N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide (CID 29131410) is N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1)c1ccco1.
What is the InChIKey of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide?
The InChIKey is OWUFVAIUGKCQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-22(20-7-3-14-28-20)23-16-8-10-17(11-9-16)25-12-4-13-26-19-6-2-1-5-18(19)24-21(26)15-25/h1-3,5-11,14H,4,12-13,15H2,(H,23,27).
What are the key properties of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide?
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 29131410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).