N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C27H30N6O4 — CID 155380314

IUPACN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC=CC(O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CNC4CCC(O)CC4)ccc32)c1
InChIInChI=1S/C27H30N6O4/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24/h2-6,11-15,18,21,25,28,30,34-35H,1,7-10,16H2,(H,31,32,36)
InChIKeyFWWLAKIYMJEDHN-UHFFFAOYSA-N
MW502.58 g/mol
LogP3.58
Rot. Bonds9

About N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 155380314) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID155380314
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC=CC(O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CNC4CCC(O)CC4)ccc32)c1
InChIInChI=1S/C27H30N6O4/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24/h2-6,11-15,18,21,25,28,30,34-35H,1,7-10,16H2,(H,31,32,36)
InChIKeyFWWLAKIYMJEDHN-UHFFFAOYSA-N
XLogP3.58
TPSA137.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 25190517
N-(1-(3-amino-3-oxopropyl)-5-(N-ethylbenzamido)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44588580
N-(5-((cyclohexyl(methyl)amino)methyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589718
N-(1-(3-(1H-imidazol-1-yl)propyl)-5-((cyclohexyl(methyl)amino)methyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589793
N-(5-((cyclohexylamino)methyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589794
N-(1-(3-methoxypropyl)-5-((phenylamino)methyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589795
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 126737382
N-[1-(3-amino-3-oxopropyl)-5-[1-(oxan-4-yl)-1-oxopropan-2-yl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 11464809
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 11696273
N-[5-[benzoyl(methyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 60035894
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-3-pyridin-4-yl-1,2-oxazole-5-carboxamide
CID 60035947
3-[6-(1,2-Oxazole-5-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352102

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 155380314) is N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is C=CC(O)Nc1cccc(-n2c(NC(=O)c3ccno3)nc3cc(CNC4CCC(O)CC4)ccc32)c1.
What is the InChIKey of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is FWWLAKIYMJEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-2-25(35)30-19-4-3-5-20(15-19)33-23-11-6-17(16-28-18-7-9-21(34)10-8-18)14-22(23)31-27(33)32-26(36)24-12-13-29-37-24/h2-6,11-15,18,21,25,28,30,34-35H,1,7-10,16H2,(H,31,32,36).
What are the key properties of N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155380314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).