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

C28H32ClN5O4 — CID 154032220

IUPACN-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC4CCOCC4)cc(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-25(35)33-11-5-4-6-20(17-33)34-26-23(29)15-22(38-21-8-12-37-13-9-21)16-24(26)31-28(34)32-27(36)19-7-10-30-18(2)14-19/h3,7,10,14-16,20-21H,1,4-6,8-9,11-13,17H2,2H3,(H,31,32,36)/t20-/m0/s1
InChIKeyIBCQDRZFIQTYSM-FQEVSTJZSA-N
MW538.05 g/mol
LogP4.94
Rot. Bonds6

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

N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 154032220) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID154032220
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC NameN-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC4CCOCC4)cc(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-3-25(35)33-11-5-4-6-20(17-33)34-26-23(29)15-22(38-21-8-12-37-13-9-21)16-24(26)31-28(34)32-27(36)19-7-10-30-18(2)14-19/h3,7,10,14-16,20-21H,1,4-6,8-9,11-13,17H2,2H3,(H,31,32,36)/t20-/m0/s1
InChIKeyIBCQDRZFIQTYSM-FQEVSTJZSA-N
XLogP4.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.94
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

2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
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-[7-chloro-5-(2-oxopropyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 158065322
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
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-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
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
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-[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
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
(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 N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 154032220) is N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(OC4CCOCC4)cc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is IBCQDRZFIQTYSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-3-25(35)33-11-5-4-6-20(17-33)34-26-23(29)15-22(38-21-8-12-37-13-9-21)16-24(26)31-28(34)32-27(36)19-7-10-30-18(2)14-19/h3,7,10,14-16,20-21H,1,4-6,8-9,11-13,17H2,2H3,(H,31,32,36)/t20-/m0/s1.
What are the key properties of N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 154032220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).