N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide

C20H25ClN8O2 — CID 176940971

IUPACN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
SMILESCNCc1nnc(C2CC(C)CCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C20H25ClN8O2/c1-12-6-7-29(16(8-12)19-26-25-17(31-19)10-22-2)20(30)24-13-4-5-15(21)14(9-13)18-23-11-28(3)27-18/h4-5,9,11-12,16,22H,6-8,10H2,1-3H3,(H,24,30)
InChIKeyVTYFINKUMBBGCR-UHFFFAOYSA-N
MW444.93 g/mol
LogP3.24
Rot. Bonds5

About N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide

N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide (PubChem CID 176940971) has the molecular formula C20H25ClN8O2 and a molecular weight of 444.93 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
PubChem CID176940971
Molecular FormulaC20H25ClN8O2
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC NameN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
SMILESCNCc1nnc(C2CC(C)CCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C20H25ClN8O2/c1-12-6-7-29(16(8-12)19-26-25-17(31-19)10-22-2)20(30)24-13-4-5-15(21)14(9-13)18-23-11-28(3)27-18/h4-5,9,11-12,16,22H,6-8,10H2,1-3H3,(H,24,30)
InChIKeyVTYFINKUMBBGCR-UHFFFAOYSA-N
XLogP3.24
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 176940271
(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 176940812
(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941034
N-[4-chloro-3-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 176940356
(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940820
(2S)-N-(3,4-dichlorophenyl)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxamide
CID 9188252
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(4-methyl-3-pyridin-2-ylphenyl)pyrrolidine-1-carboxamide
CID 169175961
N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940614
(3S)-N-[4-cyano-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940987
N-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 102785989
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide (CID 176940971) is N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide is CNCc1nnc(C2CC(C)CCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1.
What is the InChIKey of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is VTYFINKUMBBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O2/c1-12-6-7-29(16(8-12)19-26-25-17(31-19)10-22-2)20(30)24-13-4-5-15(21)14(9-13)18-23-11-28(3)27-18/h4-5,9,11-12,16,22H,6-8,10H2,1-3H3,(H,24,30).
What are the key properties of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 444.93 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 176940971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).