N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide

C24H29N5O3 — CID 92895742

IUPACN-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccccc3C)no2)cc1
InChIInChI=1S/C24H29N5O3/c1-5-17(3)25-22(30)18-10-12-19(13-11-18)23-27-21(28-32-23)14-15-29(4)24(31)26-20-9-7-6-8-16(20)2/h6-13,17H,5,14-15H2,1-4H3,(H,25,30)(H,26,31)/t17-/m0/s1
InChIKeyJVQTZKGBWCYWTR-KRWDZBQOSA-N
MW435.53 g/mol
LogP4.28
Rot. Bonds8

About N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide

N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide (PubChem CID 92895742) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
PubChem CID92895742
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccccc3C)no2)cc1
InChIInChI=1S/C24H29N5O3/c1-5-17(3)25-22(30)18-10-12-19(13-11-18)23-27-21(28-32-23)14-15-29(4)24(31)26-20-9-7-6-8-16(20)2/h6-13,17H,5,14-15H2,1-4H3,(H,25,30)(H,26,31)/t17-/m0/s1
InChIKeyJVQTZKGBWCYWTR-KRWDZBQOSA-N
XLogP4.28
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 92895766
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826859
3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828458
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide (CID 92895742) is N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide is CC[C@H](C)NC(=O)c1ccc(-c2nc(CCN(C)C(=O)Nc3ccccc3C)no2)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
The InChIKey is JVQTZKGBWCYWTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-17(3)25-22(30)18-10-12-19(13-11-18)23-27-21(28-32-23)14-15-29(4)24(31)26-20-9-7-6-8-16(20)2/h6-13,17H,5,14-15H2,1-4H3,(H,25,30)(H,26,31)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide?
N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide has a molecular weight of 435.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide is sourced from PubChem (CID 92895742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).