N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide

C22H22N4O2S — CID 46263726

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC1CCc2c(sc(NC(=O)CCCc3nc(-c4ccccc4)no3)c2C#N)C1
InChIInChI=1S/C22H22N4O2S/c1-14-10-11-16-17(13-23)22(29-18(16)12-14)24-19(27)8-5-9-20-25-21(26-28-20)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3,(H,24,27)
InChIKeyNLKYBZFYKWKHNJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.76
Rot. Bonds6

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 46263726) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID46263726
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCC1CCc2c(sc(NC(=O)CCCc3nc(-c4ccccc4)no3)c2C#N)C1
InChIInChI=1S/C22H22N4O2S/c1-14-10-11-16-17(13-23)22(29-18(16)12-14)24-19(27)8-5-9-20-25-21(26-28-20)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3,(H,24,27)
InChIKeyNLKYBZFYKWKHNJ-UHFFFAOYSA-N
XLogP4.76
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide with MolForge

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 40591489
ethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17354598
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 23973444
benzyl-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethylazanium
CID 8541756
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684360

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide (CID 46263726) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide is CC1CCc2c(sc(NC(=O)CCCc3nc(-c4ccccc4)no3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is NLKYBZFYKWKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-10-11-16-17(13-23)22(29-18(16)12-14)24-19(27)8-5-9-20-25-21(26-28-20)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3,(H,24,27).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 406.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 46263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).