6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide

C22H20ClN3O5 — CID 163959762

IUPAC6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide
SMILESO=C(/N=C1\CCC[C@H]1O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1
InChIInChI=1S/C22H20ClN3O5/c23-15-7-4-13(5-8-15)21-16(19(11-27)31-26-21)12-30-20-9-6-14(10-24-20)22(29)25-17-2-1-3-18(17)28/h4-10,18,27-28H,1-3,11-12H2/b25-17+/t18-/m1/s1
InChIKeySGLOAOWFTKSMQD-UPMNJHNBSA-N
MW441.87 g/mol
LogP3.59
Rot. Bonds6

About 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide

6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide (PubChem CID 163959762) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide
PubChem CID163959762
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide
SMILESO=C(/N=C1\CCC[C@H]1O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1
InChIInChI=1S/C22H20ClN3O5/c23-15-7-4-13(5-8-15)21-16(19(11-27)31-26-21)12-30-20-9-6-14(10-24-20)22(29)25-17-2-1-3-18(17)28/h4-10,18,27-28H,1-3,11-12H2/b25-17+/t18-/m1/s1
InChIKeySGLOAOWFTKSMQD-UPMNJHNBSA-N
XLogP3.59
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(3,4-difluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylic acid
CID 66718168
6-[[3-(4-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 46928572
6-[[3-(3,4-difluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 46928967
6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 42630774
6-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N'-(cyclopropylmethyl)pyridine-3-carboximidamide
CID 123504063
methyl 6-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxylate
CID 86646255
CID 172815273
CID 172815273
N-cyclopropyl-6-[(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)methoxy]pyridine-3-carboxamide
CID 42629333
1-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-3-methylbutan-1-one
CID 159461087
3-[[3-(4-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-propyl-1,2-oxazole-5-carboxamide
CID 67492440
5-[[3-(4-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-morpholin-4-ylpyridine-2-carboxamide
CID 46944266
6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxamide
CID 134588619

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide?
The IUPAC name of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide (CID 163959762) is 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide?
The canonical SMILES for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide is O=C(/N=C1\CCC[C@H]1O)c1ccc(OCc2c(-c3ccc(Cl)cc3)noc2CO)nc1.
What is the InChIKey of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide?
The InChIKey is SGLOAOWFTKSMQD-UPMNJHNBSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-15-7-4-13(5-8-15)21-16(19(11-27)31-26-21)12-30-20-9-6-14(10-24-20)22(29)25-17-2-1-3-18(17)28/h4-10,18,27-28H,1-3,11-12H2/b25-17+/t18-/m1/s1.
What are the key properties of 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide?
6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methoxy]-N-[(2R)-2-hydroxycyclopentylidene]pyridine-3-carboxamide is sourced from PubChem (CID 163959762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).