methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

C22H22N4O3 — CID 52951563

IUPACmethyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1
InChIInChI=1S/C22H22N4O3/c1-22(2,20(27)28-3)19(26-13-12-23-14-26)15-8-10-16(11-9-15)24-21-25-17-6-4-5-7-18(17)29-21/h4-14,19H,1-3H3,(H,24,25)
InChIKeySLBYEQHFJAGNLI-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.56
Rot. Bonds6

About methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (PubChem CID 52951563) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
PubChem CID52951563
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1
InChIInChI=1S/C22H22N4O3/c1-22(2,20(27)28-3)19(26-13-12-23-14-26)15-8-10-16(11-9-15)24-21-25-17-6-4-5-7-18(17)29-21/h4-14,19H,1-3H3,(H,24,25)
InChIKeySLBYEQHFJAGNLI-UHFFFAOYSA-N
XLogP4.56
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate with MolForge

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Related Compounds

N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide
CID 86763813
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
CID 66679503
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-piperazin-1-ylmethanone
CID 70798412
[6-(2-Amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 70798544
(2S)-1-[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 70798705
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine
CID 71557332
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 155801528
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(1-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898966
2-(Benzooxazol-2-ylamino)-4-(4-methyl-piperazin-1-ylmethyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 3789761
2-(1,3-Benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-pyridinyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 6460315
ethyl (2S)-2-(1,3-benzoxazol-2-ylamino)-3-phenylpropanoate
CID 10335561

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (CID 52951563) is methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The InChIKey is SLBYEQHFJAGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,20(27)28-3)19(26-13-12-23-14-26)15-8-10-16(11-9-15)24-21-25-17-6-4-5-7-18(17)29-21/h4-14,19H,1-3H3,(H,24,25).
What are the key properties of methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate has a molecular weight of 390.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is sourced from PubChem (CID 52951563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).