[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone

C23H21N5O3 — CID 144744347

IUPAC[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone
SMILESC=C(O)n1c(C2CC2)nc2c(C(=O)c3ccc(C)nn3)cc(-c3c(C)noc3C)cc21
InChIInChI=1S/C23H21N5O3/c1-11-5-8-18(26-25-11)22(30)17-9-16(20-12(2)27-31-13(20)3)10-19-21(17)24-23(15-6-7-15)28(19)14(4)29/h5,8-10,15,29H,4,6-7H2,1-3H3
InChIKeyGBNLDSSVEGCQPG-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.50
Rot. Bonds5

About [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone

[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone (PubChem CID 144744347) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone
PubChem CID144744347
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone
SMILESC=C(O)n1c(C2CC2)nc2c(C(=O)c3ccc(C)nn3)cc(-c3c(C)noc3C)cc21
InChIInChI=1S/C23H21N5O3/c1-11-5-8-18(26-25-11)22(30)17-9-16(20-12(2)27-31-13(20)3)10-19-21(17)24-23(15-6-7-15)28(19)14(4)29/h5,8-10,15,29H,4,6-7H2,1-3H3
InChIKeyGBNLDSSVEGCQPG-UHFFFAOYSA-N
XLogP4.50
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[methoxy(methyl)carbamoyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridazine-3-carbonyl)benzimidazole-1-carboxylate;oxolane;pyridazine
CID 159936260
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate
CID 144744308
3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol;ethane
CID 144744271
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[oxan-4-yl(phenyl)methyl]benzimidazole-4-carboxamide
CID 135227983
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate
CID 123608727
4-[2-cyclopropyl-7-(1-phenylethenyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethane
CID 144744361
methyl 2-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate;methyl 1-benzyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-4-carboxylate;methyl 3-benzyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-3-ium-4-carboxylate;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazole-4-carboxylate
CID 158111242
2-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 53225038
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
CID 90449035
9-benzyl-6-(cyclopentylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90376549
9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90383814
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 154948654

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone?
The IUPAC name of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone (CID 144744347) is [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone.
What is the SMILES notation for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone?
The canonical SMILES for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone is C=C(O)n1c(C2CC2)nc2c(C(=O)c3ccc(C)nn3)cc(-c3c(C)noc3C)cc21.
What is the InChIKey of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone?
The InChIKey is GBNLDSSVEGCQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-11-5-8-18(26-25-11)22(30)17-9-16(20-12(2)27-31-13(20)3)10-19-21(17)24-23(15-6-7-15)28(19)14(4)29/h5,8-10,15,29H,4,6-7H2,1-3H3.
What are the key properties of [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone?
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone has a molecular weight of 415.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone is sourced from PubChem (CID 144744347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).