N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

C21H25N5O2S — CID 55457326

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1N1CCN(C)CC1
InChIInChI=1S/C21H25N5O2S/c1-15-13-17(3-4-18(15)26-10-8-25(2)9-11-26)22-19(27)5-6-20-23-21(24-28-20)16-7-12-29-14-16/h3-4,7,12-14H,5-6,8-11H2,1-2H3,(H,22,27)
InChIKeyVSYJEIQIMRZFEB-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.43
Rot. Bonds6

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 55457326) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID55457326
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1N1CCN(C)CC1
InChIInChI=1S/C21H25N5O2S/c1-15-13-17(3-4-18(15)26-10-8-25(2)9-11-26)22-19(27)5-6-20-23-21(24-28-20)16-7-12-29-14-16/h3-4,7,12-14H,5-6,8-11H2,1-2H3,(H,22,27)
InChIKeyVSYJEIQIMRZFEB-UHFFFAOYSA-N
XLogP3.43
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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N-(2-methyl-1,3-benzothiazol-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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N-(4-iodophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17486628
N-(2,5-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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N-(3-methylsulfonylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26689827
N-(4-iodo-2-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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N-[3,5-bis(trifluoromethyl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26689322
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 55457326) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is Cc1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is VSYJEIQIMRZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15-13-17(3-4-18(15)26-10-8-25(2)9-11-26)22-19(27)5-6-20-23-21(24-28-20)16-7-12-29-14-16/h3-4,7,12-14H,5-6,8-11H2,1-2H3,(H,22,27).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 55457326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).