4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide

C22H27N3O2S — CID 52904711

IUPAC4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2cccs2)no1
InChIInChI=1S/C22H27N3O2S/c1-14(2)13-17(21-24-19(25-27-21)18-7-6-12-28-18)23-20(26)15-8-10-16(11-9-15)22(3,4)5/h6-12,14,17H,13H2,1-5H3,(H,23,26)/t17-/m0/s1
InChIKeyNKMWVOHVFNENNI-KRWDZBQOSA-N
MW397.54 g/mol
LogP5.61
Rot. Bonds6

About 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide

4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide (PubChem CID 52904711) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide
PubChem CID52904711
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2cccs2)no1
InChIInChI=1S/C22H27N3O2S/c1-14(2)13-17(21-24-19(25-27-21)18-7-6-12-28-18)23-20(26)15-8-10-16(11-9-15)22(3,4)5/h6-12,14,17H,13H2,1-5H3,(H,23,26)/t17-/m0/s1
InChIKeyNKMWVOHVFNENNI-KRWDZBQOSA-N
XLogP5.61
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384522
4-tert-butyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384523
2,2-dimethyl-N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 138997359
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083296
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
CID 51064975
4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110310634
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
N-[(1S)-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]acetamide
CID 71377168
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 50994142
methyl (3R)-3-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbutanoate
CID 96550466
N-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-thiophen-2-ylbenzamide
CID 126433153

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide (CID 52904711) is 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1nc(-c2cccs2)no1.
What is the InChIKey of 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide?
The InChIKey is NKMWVOHVFNENNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14(2)13-17(21-24-19(25-27-21)18-7-6-12-28-18)23-20(26)15-8-10-16(11-9-15)22(3,4)5/h6-12,14,17H,13H2,1-5H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide?
4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide is sourced from PubChem (CID 52904711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).