1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide

C22H24N6O3 — CID 55681282

IUPAC1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2C)c1
InChIInChI=1S/C22H24N6O3/c1-15-21(25-26-28(15)18-4-3-5-19(12-18)31-2)22(30)24-13-16-6-8-17(9-7-16)27-11-10-23-20(29)14-27/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyNFPQECKDOYGSFX-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.45
Rot. Bonds6

About 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide

1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 55681282) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID55681282
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2C)c1
InChIInChI=1S/C22H24N6O3/c1-15-21(25-26-28(15)18-4-3-5-19(12-18)31-2)22(30)24-13-16-6-8-17(9-7-16)27-11-10-23-20(29)14-27/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyNFPQECKDOYGSFX-UHFFFAOYSA-N
XLogP1.45
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
3-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55681366
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
1-(3-methoxyphenyl)-5-methyl-N-[(2-phenylmethoxyphenyl)methyl]triazole-4-carboxamide
CID 55806463
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
1-(3-methoxyphenyl)-5-methyl-N-(3-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 55952566
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55648003
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111169867
N-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55651605
1-(3-methoxyphenyl)-N-[(4-propoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53332564
N-[(4-ethylphenyl)methyl]-2-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53100811

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide (CID 55681282) is 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is NFPQECKDOYGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-21(25-26-28(15)18-4-3-5-19(12-18)31-2)22(30)24-13-16-6-8-17(9-7-16)27-11-10-23-20(29)14-27/h3-9,12H,10-11,13-14H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide?
1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 55681282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).