1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone

C18H20ClN5O2 — CID 119058538

IUPAC1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(c4nc(N)n[nH]4)CC3)c2cc1Cl
InChIInChI=1S/C18H20ClN5O2/c1-10-6-15-13(8-14(10)19)12(9-26-15)7-16(25)24-4-2-11(3-5-24)17-21-18(20)23-22-17/h6,8-9,11H,2-5,7H2,1H3,(H3,20,21,22,23)
InChIKeyJZAHZUDQCYPMDE-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone

1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone (PubChem CID 119058538) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
PubChem CID119058538
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(c4nc(N)n[nH]4)CC3)c2cc1Cl
InChIInChI=1S/C18H20ClN5O2/c1-10-6-15-13(8-14(10)19)12(9-26-15)7-16(25)24-4-2-11(3-5-24)17-21-18(20)23-22-17/h6,8-9,11H,2-5,7H2,1H3,(H3,20,21,22,23)
InChIKeyJZAHZUDQCYPMDE-UHFFFAOYSA-N
XLogP3.04
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
CID 137339572
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119576743
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
N-(5-chloro-2-pyridinyl)-1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidine-4-carboxamide
CID 55813157
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N,N-dimethylacetamide
CID 2986395
2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
CID 118780734
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 18871990
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
1-[4-[5-[(dimethylamino)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 110092810
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119470384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone (CID 119058538) is 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone is Cc1cc2occ(CC(=O)N3CCC(c4nc(N)n[nH]4)CC3)c2cc1Cl.
What is the InChIKey of 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone?
The InChIKey is JZAHZUDQCYPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-10-6-15-13(8-14(10)19)12(9-26-15)7-16(25)24-4-2-11(3-5-24)17-21-18(20)23-22-17/h6,8-9,11H,2-5,7H2,1H3,(H3,20,21,22,23).
What are the key properties of 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone?
1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone has a molecular weight of 373.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 119058538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).