4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride

C29H29ClN4O3 — CID 18672699

IUPAC4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCNCC4)CO5)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C29H28N4O3.ClH/c1-18-15-22(27-31-19(2)36-33-27)7-9-24(18)20-3-5-21(6-4-20)28(34)32-23-8-10-26-25(16-23)29(17-35-26)11-13-30-14-12-29;/h3-10,15-16,30H,11-14,17H2,1-2H3,(H,32,34);1H
InChIKeyPAKSHPZGPQQJQI-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.71
Rot. Bonds4

About 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride

4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride (PubChem CID 18672699) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride
PubChem CID18672699
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCNCC4)CO5)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C29H28N4O3.ClH/c1-18-15-22(27-31-19(2)36-33-27)7-9-24(18)20-3-5-21(6-4-20)28(34)32-23-8-10-26-25(16-23)29(17-35-26)11-13-30-14-12-29;/h3-10,15-16,30H,11-14,17H2,1-2H3,(H,32,34);1H
InChIKeyPAKSHPZGPQQJQI-UHFFFAOYSA-N
XLogP5.71
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride with MolForge

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Related Compounds

N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide
CID 107780
SB 216641
CID 3292447
SB 224289
CID 3378093
N-[3-(3-Dimethylaminopropyl)-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide
CID 10370874
N-[7-[2-(dimethylamino)ethoxy]-2,3-dihydro-1-benzofuran-5-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10577268
N-[4-(2-fluoroethoxy)-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10578117
N-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10791443
2''-Methyl-4''-(5-methyl-[1,2,4]oxadiazol-3-yl)-biphenyl-4-carboxylic acid [2,3-Dihydro-1''-methylspiro(benzofuran-3,4''-piperidine)]-amide
CID 10838923
SB 224289 hydrochloride
CID 11226716
GR 127935 hydrochloride
CID 11497466
N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
CID 44533221
N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
CID 44533223

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride?
The IUPAC name of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride (CID 18672699) is 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCNCC4)CO5)cc3)c(C)c2)no1.Cl.
What is the InChIKey of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride?
The InChIKey is PAKSHPZGPQQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.ClH/c1-18-15-22(27-31-19(2)36-33-27)7-9-24(18)20-3-5-21(6-4-20)28(34)32-23-8-10-26-25(16-23)29(17-35-26)11-13-30-14-12-29;/h3-10,15-16,30H,11-14,17H2,1-2H3,(H,32,34);1H.
What are the key properties of 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride?
4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride has a molecular weight of 517.03 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-N-spiro[2H-1-benzofuran-3,4'-piperidine]-5-ylbenzamide;hydrochloride is sourced from PubChem (CID 18672699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).