N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide

C26H27N5O4 — CID 11190668

IUPACN-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(C(=O)C1CCOCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C26H27N5O4/c1-16(24(33)18-9-12-35-13-10-18)20-6-7-22-21(14-20)29-26(31(22)11-8-23(28)32)30-25(34)19-4-2-17(15-27)3-5-19/h2-7,14,16,18H,8-13H2,1H3,(H2,28,32)(H,29,30,34)
InChIKeyRRAXRKJCXJIPEC-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.13
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide

N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide (PubChem CID 11190668) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide
PubChem CID11190668
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide
SMILESCC(C(=O)C1CCOCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIInChI=1S/C26H27N5O4/c1-16(24(33)18-9-12-35-13-10-18)20-6-7-22-21(14-20)29-26(31(22)11-8-23(28)32)30-25(34)19-4-2-17(15-27)3-5-19/h2-7,14,16,18H,8-13H2,1H3,(H2,28,32)(H,29,30,34)
InChIKeyRRAXRKJCXJIPEC-UHFFFAOYSA-N
XLogP3.13
TPSA140.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide (CID 11190668) is N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide is CC(C(=O)C1CCOCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide?
The InChIKey is RRAXRKJCXJIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-16(24(33)18-9-12-35-13-10-18)20-6-7-22-21(14-20)29-26(31(22)11-8-23(28)32)30-25(34)19-4-2-17(15-27)3-5-19/h2-7,14,16,18H,8-13H2,1H3,(H2,28,32)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide has a molecular weight of 473.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-4-cyanobenzamide is sourced from PubChem (CID 11190668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).