2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C27H31N3O5 — CID 93156251

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)c(C)c1
InChIInChI=1S/C27H31N3O5/c1-18-5-7-21(19(2)10-18)14-30(13-20-6-8-24-25(11-20)35-17-34-24)15-26-29-23(16-33-26)27(31)28-12-22-4-3-9-32-22/h5-8,10-11,16,22H,3-4,9,12-15,17H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyWROMFBIPBTXVPP-JOCHJYFZSA-N
MW477.56 g/mol
LogP4.13
Rot. Bonds9

About 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93156251) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID93156251
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)c(C)c1
InChIInChI=1S/C27H31N3O5/c1-18-5-7-21(19(2)10-18)14-30(13-20-6-8-24-25(11-20)35-17-34-24)15-26-29-23(16-33-26)27(31)28-12-22-4-3-9-32-22/h5-8,10-11,16,22H,3-4,9,12-15,17H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKeyWROMFBIPBTXVPP-JOCHJYFZSA-N
XLogP4.13
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
2-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156748
N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834702
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93157232
2-[[benzyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156932
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000234
2-[[(2,4-difluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93155434
2-[[benzyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002434

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 93156251) is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC[C@H]3CCCO3)co2)c(C)c1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WROMFBIPBTXVPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18-5-7-21(19(2)10-18)14-30(13-20-6-8-24-25(11-20)35-17-34-24)15-26-29-23(16-33-26)27(31)28-12-22-4-3-9-32-22/h5-8,10-11,16,22H,3-4,9,12-15,17H2,1-2H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).