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

C23H26N4O6 — CID 118475815

IUPAC6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c([C@H](C)N)o2)cc1OCC
InChIInChI=1S/C23H26N4O6/c1-4-31-17-10-9-14(11-18(17)32-5-2)22-27-19(20(33-22)13(3)24)21(28)25-12-15-7-6-8-16(26-15)23(29)30/h6-11,13H,4-5,12,24H2,1-3H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyNBLXJFXLBQRXTN-ZDUSSCGKSA-N
MW454.48 g/mol
LogP3.18
Rot. Bonds10

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

6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 118475815) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID118475815
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c([C@H](C)N)o2)cc1OCC
InChIInChI=1S/C23H26N4O6/c1-4-31-17-10-9-14(11-18(17)32-5-2)22-27-19(20(33-22)13(3)24)21(28)25-12-15-7-6-8-16(26-15)23(29)30/h6-11,13H,4-5,12,24H2,1-3H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyNBLXJFXLBQRXTN-ZDUSSCGKSA-N
XLogP3.18
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[[5-(1-aminoethyl)-2-(3,4-dimethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 174981266
5-(1-aminoethyl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 174981581
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-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981696
6-[[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 175161027
[(1S)-1-[4-[(3,5-dichloro-4-pyridinyl)methylcarbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl] carbamate
CID 158911618
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 144949409
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 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid (CID 118475815) is 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid is CCOc1ccc(-c2nc(C(=O)NCc3cccc(C(=O)O)n3)c([C@H](C)N)o2)cc1OCC.
What is the InChIKey of 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is NBLXJFXLBQRXTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-4-31-17-10-9-14(11-18(17)32-5-2)22-27-19(20(33-22)13(3)24)21(28)25-12-15-7-6-8-16(26-15)23(29)30/h6-11,13H,4-5,12,24H2,1-3H3,(H,25,28)(H,29,30)/t13-/m0/s1.
What are the key properties of 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-[(1S)-1-aminoethyl]-2-(3,4-diethoxyphenyl)-1,3-oxazole-4-carbonyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).