2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide

C28H33N5O4 — CID 123194949

IUPAC2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cccc(OC4CCOCC4)c32)C1
InChIInChI=1S/C28H33N5O4/c1-3-25(34)32-14-5-4-7-21(18-32)33-26-23(8-6-9-24(26)37-22-11-15-36-16-12-22)30-28(33)31-27(35)20-10-13-29-19(2)17-20/h3,6,8-10,13,17,21-22H,1,4-5,7,11-12,14-16,18H2,2H3,(H,30,31,35)
InChIKeyGHSRDAAXXKCGKK-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.29
Rot. Bonds6

About 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide

2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 123194949) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID123194949
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cccc(OC4CCOCC4)c32)C1
InChIInChI=1S/C28H33N5O4/c1-3-25(34)32-14-5-4-7-21(18-32)33-26-23(8-6-9-24(26)37-22-11-15-36-16-12-22)30-28(33)31-27(35)20-10-13-29-19(2)17-20/h3,6,8-10,13,17,21-22H,1,4-5,7,11-12,14-16,18H2,2H3,(H,30,31,35)
InChIKeyGHSRDAAXXKCGKK-UHFFFAOYSA-N
XLogP4.29
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
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-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118401960
N-[7-piperidin-4-yloxy-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 140914042
(4Z)-N-[7-(1-acetylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
CID 145281231
tert-butyl 3-[2-[(2-methylpyridine-4-carbonyl)amino]-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 175296021
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-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 144927400
N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 118401999
2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 118401984
N-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 158065322
(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
CID 144927442

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide (CID 123194949) is 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C)c3)nc3cccc(OC4CCOCC4)c32)C1.
What is the InChIKey of 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is GHSRDAAXXKCGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-25(34)32-14-5-4-7-21(18-32)33-26-23(8-6-9-24(26)37-22-11-15-36-16-12-22)30-28(33)31-27(35)20-10-13-29-19(2)17-20/h3,6,8-10,13,17,21-22H,1,4-5,7,11-12,14-16,18H2,2H3,(H,30,31,35).
What are the key properties of 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide?
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 123194949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).