5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide

C24H22F2N4O4 — CID 24775909

IUPAC5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)CO)o2)c2ccc(C)nc12
InChIInChI=1S/C24H22F2N4O4/c1-12-3-6-15-16(7-8-19(33-2)20(15)29-12)24-30-21(22(34-24)18(27)11-31)23(32)28-10-13-4-5-14(25)9-17(13)26/h3-9,18,31H,10-11,27H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyPNNVVHSOVLXDNS-SFHVURJKSA-N
MW468.46 g/mol
LogP3.41
Rot. Bonds7

About 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 24775909) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID24775909
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)CO)o2)c2ccc(C)nc12
InChIInChI=1S/C24H22F2N4O4/c1-12-3-6-15-16(7-8-19(33-2)20(15)29-12)24-30-21(22(34-24)18(27)11-31)23(32)28-10-13-4-5-14(25)9-17(13)26/h3-9,18,31H,10-11,27H2,1-2H3,(H,28,32)/t18-/m0/s1
InChIKeyPNNVVHSOVLXDNS-SFHVURJKSA-N
XLogP3.41
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide (CID 24775909) is 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c([C@@H](N)CO)o2)c2ccc(C)nc12.
What is the InChIKey of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is PNNVVHSOVLXDNS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-12-3-6-15-16(7-8-19(33-2)20(15)29-12)24-30-21(22(34-24)18(27)11-31)23(32)28-10-13-4-5-14(25)9-17(13)26/h3-9,18,31H,10-11,27H2,1-2H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide?
5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-hydroxyethyl]-N-[(2,4-difluorophenyl)methyl]-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 24775909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).