N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide

C21H29N5O4S — CID 55534665

IUPACN-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2ccccc2SCc2nc(C)no2)CC1
InChIInChI=1S/C21H29N5O4S/c1-16-23-20(30-24-16)15-31-18-7-4-3-6-17(18)21(28)26-11-9-25(10-12-26)14-19(27)22-8-5-13-29-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,27)
InChIKeyQVDLTFHRNMVMJW-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.58
Rot. Bonds10

About N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide (PubChem CID 55534665) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide
PubChem CID55534665
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2ccccc2SCc2nc(C)no2)CC1
InChIInChI=1S/C21H29N5O4S/c1-16-23-20(30-24-16)15-31-18-7-4-3-6-17(18)21(28)26-11-9-25(10-12-26)14-19(27)22-8-5-13-29-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,27)
InChIKeyQVDLTFHRNMVMJW-UHFFFAOYSA-N
XLogP1.58
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazin-1-yl]acetamide
CID 55550560
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone;hydrochloride
CID 119623263
[4-(1-aminoethyl)piperidin-1-yl]-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
CID 119518567
N-(3-methoxypropyl)-2-[4-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 55428887
N-[3-(methylamino)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119431497
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
ethyl 4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]piperidine-1-carboxylate
CID 33078699
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 119446737
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
N-(3-methoxypropyl)-2-[4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 55581838
2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466264
(3-aminopiperidin-1-yl)-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone;hydrochloride
CID 119379161

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide (CID 55534665) is N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)c2ccccc2SCc2nc(C)no2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide?
The InChIKey is QVDLTFHRNMVMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-16-23-20(30-24-16)15-31-18-7-4-3-6-17(18)21(28)26-11-9-25(10-12-26)14-19(27)22-8-5-13-29-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,27).
What are the key properties of N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55534665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).