N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

C25H27N3O5 — CID 93144013

IUPACN-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C(C)C)no2)c1
InChIInChI=1S/C25H27N3O5/c1-14(2)23(25(30)26-12-17-7-8-20-22(10-17)32-13-31-20)27-24(29)19-11-21(33-28-19)18-9-15(3)5-6-16(18)4/h5-11,14,23H,12-13H2,1-4H3,(H,26,30)(H,27,29)/t23-/m1/s1
InChIKeyCWHOXTCXRFHNTA-HSZRJFAPSA-N
MW449.51 g/mol
LogP3.76
Rot. Bonds7

About N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide

N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 93144013) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID93144013
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C(C)C)no2)c1
InChIInChI=1S/C25H27N3O5/c1-14(2)23(25(30)26-12-17-7-8-20-22(10-17)32-13-31-20)27-24(29)19-11-21(33-28-19)18-9-15(3)5-6-16(18)4/h5-11,14,23H,12-13H2,1-4H3,(H,26,30)(H,27,29)/t23-/m1/s1
InChIKeyCWHOXTCXRFHNTA-HSZRJFAPSA-N
XLogP3.76
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-benzyl-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 51070748
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46273683
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide (CID 93144013) is N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is Cc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C(C)C)no2)c1.
What is the InChIKey of N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is CWHOXTCXRFHNTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14(2)23(25(30)26-12-17-7-8-20-22(10-17)32-13-31-20)27-24(29)19-11-21(33-28-19)18-9-15(3)5-6-16(18)4/h5-11,14,23H,12-13H2,1-4H3,(H,26,30)(H,27,29)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide?
N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,5-dimethylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 93144013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).