6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride

C21H24Cl2N4O6 — CID 174981266

IUPAC6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c(C(C)N)o2)cc1OC.Cl.Cl
InChIInChI=1S/C21H22N4O6.2ClH/c1-11(22)18-17(19(26)23-10-13-5-4-6-14(24-13)21(27)28)25-20(31-18)12-7-8-15(29-2)16(9-12)30-3;;/h4-9,11H,10,22H2,1-3H3,(H,23,26)(H,27,28);2*1H
InChIKeyWZTOQDJYMJRUJZ-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.25
Rot. Bonds8

About 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride

6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride (PubChem CID 174981266) has the molecular formula C21H24Cl2N4O6 and a molecular weight of 499.35 g/mol. Its IUPAC name is 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
PubChem CID174981266
Molecular FormulaC21H24Cl2N4O6
Molecular Weight499.35 g/mol
Exact Mass498.11
IUPAC Name6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c(C(C)N)o2)cc1OC.Cl.Cl
InChIInChI=1S/C21H22N4O6.2ClH/c1-11(22)18-17(19(26)23-10-13-5-4-6-14(24-13)21(27)28)25-20(31-18)12-7-8-15(29-2)16(9-12)30-3;;/h4-9,11H,10,22H2,1-3H3,(H,23,26)(H,27,28);2*1H
InChIKeyWZTOQDJYMJRUJZ-UHFFFAOYSA-N
XLogP3.25
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 118475815
5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526
5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 118471121
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983120
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981696
5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 174981581
6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 175161027
[4-[5-[(1S)-1-aminoethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 118934982
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
2-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 122175472

Frequently Asked Questions

What is the IUPAC name of 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride (CID 174981266) is 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride is COc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c(C(C)N)o2)cc1OC.Cl.Cl.
What is the InChIKey of 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The InChIKey is WZTOQDJYMJRUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6.2ClH/c1-11(22)18-17(19(26)23-10-13-5-4-6-14(24-13)21(27)28)25-20(31-18)12-7-8-15(29-2)16(9-12)30-3;;/h4-9,11H,10,22H2,1-3H3,(H,23,26)(H,27,28);2*1H.
What are the key properties of 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride?
6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride has a molecular weight of 499.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 174981266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).