N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide

C19H23N7O3 — CID 119817252

IUPACN-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(-c2noc(C(C)NC(=O)c3cn(C4CCNCC4)nn3)n2)c1
InChIInChI=1S/C19H23N7O3/c1-12(19-22-17(24-29-19)13-4-3-5-15(10-13)28-2)21-18(27)16-11-26(25-23-16)14-6-8-20-9-7-14/h3-5,10-12,14,20H,6-9H2,1-2H3,(H,21,27)
InChIKeyNMKGRBXHJWDWMP-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.75
Rot. Bonds6

About N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119817252) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119817252
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC NameN-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCOc1cccc(-c2noc(C(C)NC(=O)c3cn(C4CCNCC4)nn3)n2)c1
InChIInChI=1S/C19H23N7O3/c1-12(19-22-17(24-29-19)13-4-3-5-15(10-13)28-2)21-18(27)16-11-26(25-23-16)14-6-8-20-9-7-14/h3-5,10-12,14,20H,6-9H2,1-2H3,(H,21,27)
InChIKeyNMKGRBXHJWDWMP-UHFFFAOYSA-N
XLogP1.75
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119817252) is N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide is COc1cccc(-c2noc(C(C)NC(=O)c3cn(C4CCNCC4)nn3)n2)c1.
What is the InChIKey of N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is NMKGRBXHJWDWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-12(19-22-17(24-29-19)13-4-3-5-15(10-13)28-2)21-18(27)16-11-26(25-23-16)14-6-8-20-9-7-14/h3-5,10-12,14,20H,6-9H2,1-2H3,(H,21,27).
What are the key properties of N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119817252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).