5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride

C22H24ClF2N3O4 — CID 118471526

IUPAC5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)ccc1OC.Cl
InChIInChI=1S/C22H23F2N3O4.ClH/c1-4-30-18-10-13(8-9-17(18)29-3)22-27-19(20(31-22)12(2)25)21(28)26-11-14-15(23)6-5-7-16(14)24;/h5-10,12H,4,11,25H2,1-3H3,(H,26,28);1H/t12-;/m0./s1
InChIKeyWEVQEFNHEWIPAX-YDALLXLXSA-N
MW467.90 g/mol
LogP4.40
Rot. Bonds8

About 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride

5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 118471526) has the molecular formula C22H24ClF2N3O4 and a molecular weight of 467.90 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
PubChem CID118471526
Molecular FormulaC22H24ClF2N3O4
Molecular Weight467.90 g/mol
Exact Mass467.14
IUPAC Name5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)ccc1OC.Cl
InChIInChI=1S/C22H23F2N3O4.ClH/c1-4-30-18-10-13(8-9-17(18)29-3)22-27-19(20(31-22)12(2)25)21(28)26-11-14-15(23)6-5-7-16(14)24;/h5-10,12H,4,11,25H2,1-3H3,(H,26,28);1H/t12-;/m0./s1
InChIKeyWEVQEFNHEWIPAX-YDALLXLXSA-N
XLogP4.40
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
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-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 118475815
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 174981266
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
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
CID 158911618
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981290
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(2,2-difluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 175332360

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride (CID 118471526) is 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride is CCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3F)c([C@H](C)N)o2)ccc1OC.Cl.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The InChIKey is WEVQEFNHEWIPAX-YDALLXLXSA-N. The full InChI is InChI=1S/C22H23F2N3O4.ClH/c1-4-30-18-10-13(8-9-17(18)29-3)22-27-19(20(31-22)12(2)25)21(28)26-11-14-15(23)6-5-7-16(14)24;/h5-10,12H,4,11,25H2,1-3H3,(H,26,28);1H/t12-;/m0./s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride?
5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 467.90 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 118471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).