ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate

C22H23N3O3 — CID 143747904

IUPACethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate
SMILESCC.COC(=O)c1coc(-c2ccc(Cc3nc4ccccc4n3C)cc2)n1
InChIInChI=1S/C20H17N3O3.C2H6/c1-23-17-6-4-3-5-15(17)21-18(23)11-13-7-9-14(10-8-13)19-22-16(12-26-19)20(24)25-2;1-2/h3-10,12H,11H2,1-2H3;1-2H3
InChIKeyPXPLXPPLSMUBSA-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.63
Rot. Bonds4

About ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate

ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 143747904) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate
PubChem CID143747904
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate
SMILESCC.COC(=O)c1coc(-c2ccc(Cc3nc4ccccc4n3C)cc2)n1
InChIInChI=1S/C20H17N3O3.C2H6/c1-23-17-6-4-3-5-15(17)21-18(23)11-13-7-9-14(10-8-13)19-22-16(12-26-19)20(24)25-2;1-2/h3-10,12H,11H2,1-2H3;1-2H3
InChIKeyPXPLXPPLSMUBSA-UHFFFAOYSA-N
XLogP4.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetate
CID 86237797
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
2-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 14452296
2-fluoro-4-[(1-methylbenzimidazol-2-yl)methyl]phenol
CID 83130260
1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-phenylurea
CID 46382333
methyl 5-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylate
CID 134050321
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
2-(2-methoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]acetohydrazide
CID 18158832
benzyl 2-[4-(2-methoxyphenyl)phenyl]-1,3-oxazole-4-carboxylate
CID 46210451
N-[[3-[(1-methylbenzimidazol-2-yl)methyl]furan-2-yl]methyl]ethanamine
CID 106887581
3-methyl-5-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyridin-2-one
CID 83130157
2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
CID 145298022

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate (CID 143747904) is ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate is CC.COC(=O)c1coc(-c2ccc(Cc3nc4ccccc4n3C)cc2)n1.
What is the InChIKey of ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is PXPLXPPLSMUBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C2H6/c1-23-17-6-4-3-5-15(17)21-18(23)11-13-7-9-14(10-8-13)19-22-16(12-26-19)20(24)25-2;1-2/h3-10,12H,11H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate?
ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 143747904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).