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

C22H23ClFN3O4 — CID 118471121

IUPAC5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)ccc1OC
InChIInChI=1S/C22H23ClFN3O4/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)/t12-/m0/s1
InChIKeyIVXOOAHRHBLUOD-LBPRGKRZSA-N
MW447.89 g/mol
LogP4.49
Rot. Bonds8

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

5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 118471121) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID118471121
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)ccc1OC
InChIInChI=1S/C22H23ClFN3O4/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)/t12-/m0/s1
InChIKeyIVXOOAHRHBLUOD-LBPRGKRZSA-N
XLogP4.49
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1S)-1-aminoethyl]-N-[(2,6-difluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118471526
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-[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)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
[(1S)-1-[4-[(2-chloro-6-fluorophenyl)methylcarbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl] carbamate
CID 159542561
6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 174981266
[(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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide (CID 118471121) is 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide is CCOc1cc(-c2nc(C(=O)NCc3c(F)cccc3Cl)c([C@H](C)N)o2)ccc1OC.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is IVXOOAHRHBLUOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/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)/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 447.89 g/mol, XLogP of 4.49, 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-chloro-6-fluorophenyl)methyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118471121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).