2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C27H27N3O4 — CID 46149162

IUPAC2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1
InChIInChI=1S/C27H27N3O4/c31-27(28-15-24-10-5-13-32-24)25-19-33-26(29-25)18-30(16-20-11-12-20)17-21-6-4-9-23(14-21)34-22-7-2-1-3-8-22/h1-10,13-14,19-20H,11-12,15-18H2,(H,28,31)
InChIKeyRTKSQIFMKHZQTD-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.40
Rot. Bonds11

About 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46149162) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46149162
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1
InChIInChI=1S/C27H27N3O4/c31-27(28-15-24-10-5-13-32-24)25-19-33-26(29-25)18-30(16-20-11-12-20)17-21-6-4-9-23(14-21)34-22-7-2-1-3-8-22/h1-10,13-14,19-20H,11-12,15-18H2,(H,28,31)
InChIKeyRTKSQIFMKHZQTD-UHFFFAOYSA-N
XLogP5.40
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834688
2-[[benzyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42833545
2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833087
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000365
2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93156723
2-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 24712766
N-(furan-2-ylmethyl)-2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42835100
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[cyclopropylmethyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834726
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129424157
N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156712
N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834702

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46149162) is 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccco1)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1.
What is the InChIKey of 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is RTKSQIFMKHZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-27(28-15-24-10-5-13-32-24)25-19-33-26(29-25)18-30(16-20-11-12-20)17-21-6-4-9-23(14-21)34-22-7-2-1-3-8-22/h1-10,13-14,19-20H,11-12,15-18H2,(H,28,31).
What are the key properties of 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46149162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).