N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C26H28ClN5O3 — CID 158065322

IUPACN-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc(CC(C)=O)cc(Cl)c32)C1
InChIInChI=1S/C26H28ClN5O3/c1-4-23(34)31-10-6-5-7-20(15-31)32-24-21(27)13-18(12-17(3)33)14-22(24)29-26(32)30-25(35)19-8-9-28-16(2)11-19/h4,8-9,11,13-14,20H,1,5-7,10,12,15H2,2-3H3,(H,29,30,35)
InChIKeyFLDOTVDIAROTNN-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.52
Rot. Bonds6

About N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 158065322) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID158065322
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc(CC(C)=O)cc(Cl)c32)C1
InChIInChI=1S/C26H28ClN5O3/c1-4-23(34)31-10-6-5-7-20(15-31)32-24-21(27)13-18(12-17(3)33)14-22(24)29-26(32)30-25(35)19-8-9-28-16(2)11-19/h4,8-9,11,13-14,20H,1,5-7,10,12,15H2,2-3H3,(H,29,30,35)
InChIKeyFLDOTVDIAROTNN-UHFFFAOYSA-N
XLogP4.52
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129299203
N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 154032220
N-[5-[(3-fluoroazetidin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 118223974
N-[5-(4-acetylpiperazin-1-yl)-7-(iodomethyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 126732036
N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 146513059
N-[9-chloro-7-oxo-1-(1-prop-2-enoylazepan-3-yl)-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 144927533
N-[9-chloro-7-oxo-1-[(3R)-1-prop-2-enoylazepan-3-yl]-8H-imidazo[4,5-g][1,4]benzoxazin-2-yl]-2-methylpyridine-4-carboxamide
CID 126732131
2-methyl-N-[9-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]pyridine-4-carboxamide
CID 129266163
N-[5-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 118223913
N-[7-chloro-1-[1-[4-(cyclopropylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 123786991
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
CID 161177092

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 158065322) is N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cc(CC(C)=O)cc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is FLDOTVDIAROTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-4-23(34)31-10-6-5-7-20(15-31)32-24-21(27)13-18(12-17(3)33)14-22(24)29-26(32)30-25(35)19-8-9-28-16(2)11-19/h4,8-9,11,13-14,20H,1,5-7,10,12,15H2,2-3H3,(H,29,30,35).
What are the key properties of N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 158065322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).