3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide

C21H24N4O3S — CID 49340061

IUPAC3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
SMILESCc1cc(C(=O)NCC(C)C)ccc1NC(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C21H24N4O3S/c1-13(2)12-22-21(27)15-6-7-16(14(3)11-15)23-18(26)8-9-19-24-20(25-28-19)17-5-4-10-29-17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyXWNFXSMPFKJIHO-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.06
Rot. Bonds8

About 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide

3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide (PubChem CID 49340061) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
PubChem CID49340061
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
SMILESCc1cc(C(=O)NCC(C)C)ccc1NC(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C21H24N4O3S/c1-13(2)12-22-21(27)15-6-7-16(14(3)11-15)23-18(26)8-9-19-24-20(25-28-19)17-5-4-10-29-17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyXWNFXSMPFKJIHO-UHFFFAOYSA-N
XLogP4.06
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(2-methylpropyl)-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 49433378
N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 49340132
4-methoxy-N-methyl-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 87001861
N-(2-fluoro-5-methylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 36666041
2-methyl-N-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanamide
CID 36557890
N-(4-chloro-2-fluorophenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51229501
N-(2-phenylsulfanylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24655609
N-(4,5-dimethoxy-2-methylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38910698
N,4-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
CID 55751216
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
N-(2,3-dimethylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612290
N-[2-(ethylaminomethyl)phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119438806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide (CID 49340061) is 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide is Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)CCc1nc(-c2cccs2)no1.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide?
The InChIKey is XWNFXSMPFKJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(2)12-22-21(27)15-6-7-16(14(3)11-15)23-18(26)8-9-19-24-20(25-28-19)17-5-4-10-29-17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide?
3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide has a molecular weight of 412.52 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide is sourced from PubChem (CID 49340061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).