5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide

C24H27N3O6 — CID 35767800

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N(C)C)cc1OC
InChIInChI=1S/C24H27N3O6/c1-27(2)18(15-5-7-19(29-3)22(11-15)30-4)14-25-24(28)17-13-21(33-26-17)16-6-8-20-23(12-16)32-10-9-31-20/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyKHVVDWHQAVYUOA-GOSISDBHSA-N
MW453.50 g/mol
LogP3.16
Rot. Bonds8

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 35767800) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID35767800
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N(C)C)cc1OC
InChIInChI=1S/C24H27N3O6/c1-27(2)18(15-5-7-19(29-3)22(11-15)30-4)14-25-24(28)17-13-21(33-26-17)16-6-8-20-23(12-16)32-10-9-31-20/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyKHVVDWHQAVYUOA-GOSISDBHSA-N
XLogP3.16
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 39865788
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 95384540
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 43843832
N-[2-(diethylamino)-2-(4-propan-2-ylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 45132924
N-[(2R)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 97161699
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]-1,2-oxazole-3-carboxamide
CID 39866926
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
5-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 43843573
5-(4-chlorophenyl)-N-[(2R)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 39866064
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43843486
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
CID 45132925
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-(4-ethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 39866714

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide (CID 35767800) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide is COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N(C)C)cc1OC.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KHVVDWHQAVYUOA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-27(2)18(15-5-7-19(29-3)22(11-15)30-4)14-25-24(28)17-13-21(33-26-17)16-6-8-20-23(12-16)32-10-9-31-20/h5-8,11-13,18H,9-10,14H2,1-4H3,(H,25,28)/t18-/m1/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35767800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).