N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

C27H27N5O3 — CID 18686016

IUPACN-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(NC(CCc1ccccc1)C(=O)N1CCOCC1)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C27H27N5O3/c33-26(21-7-9-22-24(18-21)30-25(29-22)20-10-12-28-13-11-20)31-23(8-6-19-4-2-1-3-5-19)27(34)32-14-16-35-17-15-32/h1-5,7,9-13,18,23H,6,8,14-17H2,(H,29,30)(H,31,33)
InChIKeyXXMLSJGZBNIVOG-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.21
Rot. Bonds7

About N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (PubChem CID 18686016) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
PubChem CID18686016
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(NC(CCc1ccccc1)C(=O)N1CCOCC1)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C27H27N5O3/c33-26(21-7-9-22-24(18-21)30-25(29-22)20-10-12-28-13-11-20)31-23(8-6-19-4-2-1-3-5-19)27(34)32-14-16-35-17-15-32/h1-5,7,9-13,18,23H,6,8,14-17H2,(H,29,30)(H,31,33)
InChIKeyXXMLSJGZBNIVOG-UHFFFAOYSA-N
XLogP3.21
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (CID 18686016) is N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is O=C(NC(CCc1ccccc1)C(=O)N1CCOCC1)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is XXMLSJGZBNIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(21-7-9-22-24(18-21)30-25(29-22)20-10-12-28-13-11-20)31-23(8-6-19-4-2-1-3-5-19)27(34)32-14-16-35-17-15-32/h1-5,7,9-13,18,23H,6,8,14-17H2,(H,29,30)(H,31,33).
What are the key properties of N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 18686016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).