2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C26H33BrN2O2S — CID 4245177

IUPAC2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC1CCCCN1C(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H33BrN2O2S/c1-16-9-7-8-14-29(16)25(31)22-19-13-12-17(26(2,3)4)15-21(19)32-24(22)28-23(30)18-10-5-6-11-20(18)27/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,28,30)
InChIKeyAIAOZHPXHAEUAG-UHFFFAOYSA-N
MW517.53 g/mol
LogP6.93
Rot. Bonds3

About 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 4245177) has the molecular formula C26H33BrN2O2S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID4245177
Molecular FormulaC26H33BrN2O2S
Molecular Weight517.53 g/mol
Exact Mass516.14
IUPAC Name2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESCC1CCCCN1C(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H33BrN2O2S/c1-16-9-7-8-14-29(16)25(31)22-19-13-12-17(26(2,3)4)15-21(19)32-24(22)28-23(30)18-10-5-6-11-20(18)27/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,28,30)
InChIKeyAIAOZHPXHAEUAG-UHFFFAOYSA-N
XLogP6.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide with MolForge

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Related Compounds

N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 4650865
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
N-benzyl-2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4256180
N-[(6S)-6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chlorobenzamide
CID 41312408
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4231248
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4188345
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4138252
N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 2898552
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorobenzamide
CID 2899660

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 4245177) is 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC1CCCCN1C(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is AIAOZHPXHAEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O2S/c1-16-9-7-8-14-29(16)25(31)22-19-13-12-17(26(2,3)4)15-21(19)32-24(22)28-23(30)18-10-5-6-11-20(18)27/h5-6,10-11,16-17H,7-9,12-15H2,1-4H3,(H,28,30).
What are the key properties of 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 517.53 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 4245177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).