N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C22H18ClN3O3 — CID 39985346

IUPACN-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H](O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN3O3/c1-13-20-17(21(28)24-12-19(27)15-7-9-16(23)10-8-15)11-18(25-22(20)29-26-13)14-5-3-2-4-6-14/h2-11,19,27H,12H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyKKZIKKHKQMVAPJ-LJQANCHMSA-N
MW407.86 g/mol
LogP4.32
Rot. Bonds5

About N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 39985346) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID39985346
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC NameN-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H](O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C22H18ClN3O3/c1-13-20-17(21(28)24-12-19(27)15-7-9-16(23)10-8-15)11-18(25-22(20)29-26-13)14-5-3-2-4-6-14/h2-11,19,27H,12H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyKKZIKKHKQMVAPJ-LJQANCHMSA-N
XLogP4.32
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95761796
N-[(2S)-2-(dimethylamino)propyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 97185405
6-cyclopropyl-N-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95158907
3-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 47064573
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
N-(2-hydroxyethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 110883739
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 86905236
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55522795
N-(4-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44821854
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
N-[(4-benzylmorpholin-2-yl)methyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24640661
N-cyclopentyl-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30698272

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 39985346) is N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H](O)c3ccc(Cl)cc3)c12.
What is the InChIKey of N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KKZIKKHKQMVAPJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-13-20-17(21(28)24-12-19(27)15-7-9-16(23)10-8-15)11-18(25-22(20)29-26-13)14-5-3-2-4-6-14/h2-11,19,27H,12H2,1H3,(H,24,28)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 39985346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).