N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

C27H25N5O2 — CID 59020823

IUPACN-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
SMILESC#Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C3=NCCN3CCC)cc2)nc1
InChIInChI=1S/C27H25N5O2/c1-3-16-32-17-15-28-25(32)20-10-12-21(13-11-20)26(33)30-23-8-6-5-7-22(23)27(34)31-24-14-9-19(4-2)18-29-24/h2,5-14,18H,3,15-17H2,1H3,(H,30,33)(H,29,31,34)
InChIKeyJWNRULXQMRRECX-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.04
Rot. Bonds7

About N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (PubChem CID 59020823) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
PubChem CID59020823
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
SMILESC#Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C3=NCCN3CCC)cc2)nc1
InChIInChI=1S/C27H25N5O2/c1-3-16-32-17-15-28-25(32)20-10-12-21(13-11-20)26(33)30-23-8-6-5-7-22(23)27(34)31-24-14-9-19(4-2)18-29-24/h2,5-14,18H,3,15-17H2,1H3,(H,30,33)(H,29,31,34)
InChIKeyJWNRULXQMRRECX-UHFFFAOYSA-N
XLogP4.04
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide with MolForge

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Related Compounds

2-[[4-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]benzoyl]amino]-N-(5-prop-1-ynyl-2-pyridinyl)benzamide
CID 59020958
N-(5-fluoro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 20747498
CID 88883182
CID 88883182
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145
acetylene;2-benzamido-5-chloro-N-(5-ethynyl-2-pyridinyl)benzamide
CID 142175051
N-(4-chloro-2-fluorophenyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 18727930
5-fluoro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 70670957
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 11192742
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 11376092
3,5-dichloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10207342
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 10140051
2-[(4-methoxybenzoyl)amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 35344467

Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (CID 59020823) is N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is C#Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C3=NCCN3CCC)cc2)nc1.
What is the InChIKey of N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
The InChIKey is JWNRULXQMRRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-3-16-32-17-15-28-25(32)20-10-12-21(13-11-20)26(33)30-23-8-6-5-7-22(23)27(34)31-24-14-9-19(4-2)18-29-24/h2,5-14,18H,3,15-17H2,1H3,(H,30,33)(H,29,31,34).
What are the key properties of N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?
N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide has a molecular weight of 451.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethynyl-2-pyridinyl)-2-[[4-(1-propyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is sourced from PubChem (CID 59020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).