N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride

C20H34ClN5O3 — CID 120571096

IUPACN-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
SMILESCC(=O)NC1(c2noc(CCC(=O)N3CCNC(C)C3C)n2)CCCCCC1.Cl
InChIInChI=1S/C20H33N5O3.ClH/c1-14-15(2)25(13-12-21-14)18(27)9-8-17-22-19(24-28-17)20(23-16(3)26)10-6-4-5-7-11-20;/h14-15,21H,4-13H2,1-3H3,(H,23,26);1H
InChIKeyDWVSPZIQSCLKLF-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.32
Rot. Bonds5

About N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride

N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride (PubChem CID 120571096) has the molecular formula C20H34ClN5O3 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
PubChem CID120571096
Molecular FormulaC20H34ClN5O3
Molecular Weight427.98 g/mol
Exact Mass427.24
IUPAC NameN-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
SMILESCC(=O)NC1(c2noc(CCC(=O)N3CCNC(C)C3C)n2)CCCCCC1.Cl
InChIInChI=1S/C20H33N5O3.ClH/c1-14-15(2)25(13-12-21-14)18(27)9-8-17-22-19(24-28-17)20(23-16(3)26)10-6-4-5-7-11-20;/h14-15,21H,4-13H2,1-3H3,(H,23,26);1H
InChIKeyDWVSPZIQSCLKLF-UHFFFAOYSA-N
XLogP2.32
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-(3-oxo-3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 119402321
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427167
N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 60573493
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(4-aminocyclohexyl)propanamide;hydrochloride
CID 119477173
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
CID 119502551
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
CID 56558994
1-(2,3-dimethylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120572504
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120571495
2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid
CID 119198785
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide
CID 119607563
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(5-chloro-2-pyridinyl)propanamide
CID 47781119
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
CID 52738993

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride?
The IUPAC name of N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride (CID 120571096) is N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride is CC(=O)NC1(c2noc(CCC(=O)N3CCNC(C)C3C)n2)CCCCCC1.Cl.
What is the InChIKey of N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride?
The InChIKey is DWVSPZIQSCLKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.ClH/c1-14-15(2)25(13-12-21-14)18(27)9-8-17-22-19(24-28-17)20(23-16(3)26)10-6-4-5-7-11-20;/h14-15,21H,4-13H2,1-3H3,(H,23,26);1H.
What are the key properties of N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride?
N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride is sourced from PubChem (CID 120571096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).