4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C20H28N4O2S — CID 17309269

IUPAC4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C(CC)CC)s2)cc1
InChIInChI=1S/C20H28N4O2S/c1-5-13(6-2)17(25)21-16-11-9-15(10-12-16)18(26)22-20-24-23-19(27-20)14(7-3)8-4/h9-14H,5-8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyWRJDINNEYBFMDS-UHFFFAOYSA-N
MW388.54 g/mol
LogP5.07
Rot. Bonds9

About 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 17309269) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID17309269
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C(CC)CC)s2)cc1
InChIInChI=1S/C20H28N4O2S/c1-5-13(6-2)17(25)21-16-11-9-15(10-12-16)18(26)22-20-24-23-19(27-20)14(7-3)8-4/h9-14H,5-8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyWRJDINNEYBFMDS-UHFFFAOYSA-N
XLogP5.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(propanoylamino)benzamide
CID 17257379
4-(2-ethylbutanoylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 6458348
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-bromo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675832
4-fluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086860
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 35865479
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
4-ethoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086877
4-(methoxymethyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 16557264
3,4-dichloro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 735079
3,4-difluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 18194623
4-(2-ethylbutanoylamino)-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321708

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 17309269) is 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C(CC)CC)s2)cc1.
What is the InChIKey of 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is WRJDINNEYBFMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-5-13(6-2)17(25)21-16-11-9-15(10-12-16)18(26)22-20-24-23-19(27-20)14(7-3)8-4/h9-14H,5-8H2,1-4H3,(H,21,25)(H,22,24,26).
What are the key properties of 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 388.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutanoylamino)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 17309269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).