2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H23N7O2 — CID 95894833

IUPAC2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN(C)Cc1nnc([C@@H]2CCCN(C(=O)c3ccc4nonc4c3)C2)n1C
InChIInChI=1S/C18H23N7O2/c1-23(2)11-16-19-20-17(24(16)3)13-5-4-8-25(10-13)18(26)12-6-7-14-15(9-12)22-27-21-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyJFVNSZLNUXVFMN-CYBMUJFWSA-N
MW369.43 g/mol
LogP1.43
Rot. Bonds4

About 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95894833) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID95894833
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN(C)Cc1nnc([C@@H]2CCCN(C(=O)c3ccc4nonc4c3)C2)n1C
InChIInChI=1S/C18H23N7O2/c1-23(2)11-16-19-20-17(24(16)3)13-5-4-8-25(10-13)18(26)12-6-7-14-15(9-12)22-27-21-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m1/s1
InChIKeyJFVNSZLNUXVFMN-CYBMUJFWSA-N
XLogP1.43
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 70783500
[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 95872332
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70713709
cyclopropyl-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70752240
(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95875635
(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 126427935
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70719031
3H-benzimidazol-5-yl-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70773877
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70735262
1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95869172
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 95894833) is 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CN(C)Cc1nnc([C@@H]2CCCN(C(=O)c3ccc4nonc4c3)C2)n1C.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is JFVNSZLNUXVFMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-23(2)11-16-19-20-17(24(16)3)13-5-4-8-25(10-13)18(26)12-6-7-14-15(9-12)22-27-21-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 369.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95894833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).