[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate

C21H23ClN4O5 — CID 175499036

IUPAC[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)(C)C(c1nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)no1)C(CO)OC(N)=O
InChIInChI=1S/C21H23ClN4O5/c1-21(2,3)17(15(11-27)30-20(23)28)19-25-18(26-31-19)12-4-7-14(8-5-12)29-16-9-6-13(22)10-24-16/h4-10,15,17,27H,11H2,1-3H3,(H2,23,28)
InChIKeyCBGAVDAXXLDIOW-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.16
Rot. Bonds7

About [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate

[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate (PubChem CID 175499036) has the molecular formula C21H23ClN4O5 and a molecular weight of 446.89 g/mol. Its IUPAC name is [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
PubChem CID175499036
Molecular FormulaC21H23ClN4O5
Molecular Weight446.89 g/mol
Exact Mass446.14
IUPAC Name[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)(C)C(c1nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)no1)C(CO)OC(N)=O
InChIInChI=1S/C21H23ClN4O5/c1-21(2,3)17(15(11-27)30-20(23)28)19-25-18(26-31-19)12-4-7-14(8-5-12)29-16-9-6-13(22)10-24-16/h4-10,15,17,27H,11H2,1-3H3,(H2,23,28)
InChIKeyCBGAVDAXXLDIOW-UHFFFAOYSA-N
XLogP4.16
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate
CID 175498901
[3-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 175498934
(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 130262477
2-(4-chlorophenoxy)-N-[2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 118984908
3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 123242604
5-chloro-2-[4-(2H-tetrazol-5-yl)phenoxy]pyridine
CID 118191569
5-chloro-2-(4-ethoxyphenoxy)pyridine
CID 66234109
5-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-2-carboxamide
CID 134327134
ethyl 2-[4-[(5-chloro-2-pyridinyl)oxy]anilino]propanoate
CID 141431371
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19582150
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate (CID 175499036) is [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate is CC(C)(C)C(c1nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)no1)C(CO)OC(N)=O.
What is the InChIKey of [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
The InChIKey is CBGAVDAXXLDIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5/c1-21(2,3)17(15(11-27)30-20(23)28)19-25-18(26-31-19)12-4-7-14(8-5-12)29-16-9-6-13(22)10-24-16/h4-10,15,17,27H,11H2,1-3H3,(H2,23,28).
What are the key properties of [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate?
[3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate has a molecular weight of 446.89 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 175499036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).