4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C24H20BrN3O2S — CID 39868451

IUPAC4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)c4ccc(Br)cc4)sc4c3CCCC4)n2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-14-6-8-15(9-7-14)21-26-23(30-28-21)20-18-4-2-3-5-19(18)31-24(20)27-22(29)16-10-12-17(25)13-11-16/h6-13H,2-5H2,1H3,(H,27,29)
InChIKeyAZKIIGPXQRSXEE-UHFFFAOYSA-N
MW494.41 g/mol
LogP6.67
Rot. Bonds4

About 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 39868451) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID39868451
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)c4ccc(Br)cc4)sc4c3CCCC4)n2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-14-6-8-15(9-7-14)21-26-23(30-28-21)20-18-4-2-3-5-19(18)31-24(20)27-22(29)16-10-12-17(25)13-11-16/h6-13H,2-5H2,1H3,(H,27,29)
InChIKeyAZKIIGPXQRSXEE-UHFFFAOYSA-N
XLogP6.67
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[3-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 18829743
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexanecarboxamide
CID 121281580
N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]furan-2-carboxamide
CID 46299802
N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexene-1-carboxamide
CID 121281658
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281268
4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 123897841
4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39040541
6-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 118158513
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281408
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 39868451) is 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is Cc1ccc(-c2noc(-c3c(NC(=O)c4ccc(Br)cc4)sc4c3CCCC4)n2)cc1.
What is the InChIKey of 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is AZKIIGPXQRSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-14-6-8-15(9-7-14)21-26-23(30-28-21)20-18-4-2-3-5-19(18)31-24(20)27-22(29)16-10-12-17(25)13-11-16/h6-13H,2-5H2,1H3,(H,27,29).
What are the key properties of 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 494.41 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 39868451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).