methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate

C22H25N3O4 — CID 145286473

IUPACmethyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OCCCC(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C22H25N3O4/c1-15(2)5-4-12-28-19-7-6-16(13-18(19)20-9-11-24-29-20)17-8-10-23-21(14-17)25-22(26)27-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,23,25,26)
InChIKeyZOUCQUCPZRMLGO-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.40
Rot. Bonds8

About methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate

methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate (PubChem CID 145286473) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
PubChem CID145286473
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namemethyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ccc(OCCCC(C)C)c(-c3ccno3)c2)ccn1
InChIInChI=1S/C22H25N3O4/c1-15(2)5-4-12-28-19-7-6-16(13-18(19)20-9-11-24-29-20)17-8-10-23-21(14-17)25-22(26)27-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,23,25,26)
InChIKeyZOUCQUCPZRMLGO-UHFFFAOYSA-N
XLogP5.40
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
CID 118429657
methyl N-[4-[2-(2,4-dimethylpentoxy)pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 144939875
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 145286356
[4-methyl-1-[2-(1,2-oxazol-5-yl)-4-quinolin-4-ylphenoxy]pentan-2-yl] carbamate
CID 151831996
methyl N-(4-propan-2-yl-2-pyridinyl)carbamate
CID 168928521
methyl N-[4-(5-fluoro-6-methyl-2-pyridinyl)-2-pyridinyl]carbamate
CID 166473361
tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
CID 140845655
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
methyl N-[4-[4-[(2S)-2,4-dimethyl-2-(methylamino)pentoxy]-1,3-benzothiazol-7-yl]-2-pyridinyl]carbamate
CID 145286323
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate (CID 145286473) is methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ccc(OCCCC(C)C)c(-c3ccno3)c2)ccn1.
What is the InChIKey of methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is ZOUCQUCPZRMLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(2)5-4-12-28-19-7-6-16(13-18(19)20-9-11-24-29-20)17-8-10-23-21(14-17)25-22(26)27-3/h6-11,13-15H,4-5,12H2,1-3H3,(H,23,25,26).
What are the key properties of methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate?
methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(4-methylpentoxy)-3-(1,2-oxazol-5-yl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 145286473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).