N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

C27H29N3O7 — CID 51069976

IUPACN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)CC3CCCO3)no2)cc1
InChIInChI=1S/C27H29N3O7/c1-33-20-7-5-19(6-8-20)24-14-22(29-37-24)27(32)30(16-21-3-2-12-34-21)11-10-26(31)28-15-18-4-9-23-25(13-18)36-17-35-23/h4-9,13-14,21H,2-3,10-12,15-17H2,1H3,(H,28,31)
InChIKeyPCDDDOCQIVIDSO-UHFFFAOYSA-N
MW507.54 g/mol
LogP3.41
Rot. Bonds10

About N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 51069976) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID51069976
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)CC3CCCO3)no2)cc1
InChIInChI=1S/C27H29N3O7/c1-33-20-7-5-19(6-8-20)24-14-22(29-37-24)27(32)30(16-21-3-2-12-34-21)11-10-26(31)28-15-18-4-9-23-25(13-18)36-17-35-23/h4-9,13-14,21H,2-3,10-12,15-17H2,1H3,(H,28,31)
InChIKeyPCDDDOCQIVIDSO-UHFFFAOYSA-N
XLogP3.41
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140459
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140480
N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140721
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93143813
N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 46141205
5-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93140760
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 113117294
N-(2-methoxyethyl)-5-(4-methoxyphenyl)-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 51069948
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-methyl-N-[3-(4-methylanilino)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93019723

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide (CID 51069976) is N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide is COc1ccc(-c2cc(C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)CC3CCCO3)no2)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PCDDDOCQIVIDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-33-20-7-5-19(6-8-20)24-14-22(29-37-24)27(32)30(16-21-3-2-12-34-21)11-10-26(31)28-15-18-4-9-23-25(13-18)36-17-35-23/h4-9,13-14,21H,2-3,10-12,15-17H2,1H3,(H,28,31).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 51069976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).