methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate

C19H28N4O3 — CID 21064625

IUPACmethyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCCNc2ccccn2)no1
InChIInChI=1S/C19H28N4O3/c1-19(2,14-18(24)25-3)13-17-22-16(23-26-17)10-5-4-7-11-20-15-9-6-8-12-21-15/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3,(H,20,21)
InChIKeyIRCHJULCYPBDKL-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.42
Rot. Bonds11

About methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate

methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 21064625) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID21064625
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namemethyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CCCCCNc2ccccn2)no1
InChIInChI=1S/C19H28N4O3/c1-19(2,14-18(24)25-3)13-17-22-16(23-26-17)10-5-4-7-11-20-15-9-6-8-12-21-15/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3,(H,20,21)
InChIKeyIRCHJULCYPBDKL-UHFFFAOYSA-N
XLogP3.42
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62932852
tert-butyl 4-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]-4-[[3-[4-(pyridin-2-ylamino)butyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 87443693
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
methyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474343
methyl 2-(pyridin-2-ylamino)acetate;hydrochloride
CID 18418885
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
N-(5-chloropentyl)pyridin-2-amine
CID 107320546
4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
CID 22978405
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-pyridin-2-ylbutanamide
CID 47208997
ethyl 4-[2-cyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
CID 12018745
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032
N-butylpyridin-2-amine
CID 14322668

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 21064625) is methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate is COC(=O)CC(C)(C)Cc1nc(CCCCCNc2ccccn2)no1.
What is the InChIKey of methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is IRCHJULCYPBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-19(2,14-18(24)25-3)13-17-22-16(23-26-17)10-5-4-7-11-20-15-9-6-8-12-21-15/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3,(H,20,21).
What are the key properties of methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate?
methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 360.46 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-[3-[5-(pyridin-2-ylamino)pentyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 21064625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).