2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

C32H37N3O2S — CID 19055167

IUPAC2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O2S/c1-31(2,3)22-14-12-21(13-15-22)30-29-25(17-32(4,5)18-27(29)36)34-24-10-6-7-11-26(24)35(30)20-28(37)33-19-23-9-8-16-38-23/h6-16,30,34H,17-20H2,1-5H3,(H,33,37)
InChIKeyTZNZPKZPXVIHDO-UHFFFAOYSA-N
MW527.73 g/mol
LogP6.98
Rot. Bonds5

About 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 19055167) has the molecular formula C32H37N3O2S and a molecular weight of 527.73 g/mol. Its IUPAC name is 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID19055167
Molecular FormulaC32H37N3O2S
Molecular Weight527.73 g/mol
Exact Mass527.26
IUPAC Name2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)C2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37N3O2S/c1-31(2,3)22-14-12-21(13-15-22)30-29-25(17-32(4,5)18-27(29)36)34-24-10-6-7-11-26(24)35(30)20-28(37)33-19-23-9-8-16-38-23/h6-16,30,34H,17-20H2,1-5H3,(H,33,37)
InChIKeyTZNZPKZPXVIHDO-UHFFFAOYSA-N
XLogP6.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055525
2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 19055723
N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19056595
N-[(4-chlorophenyl)methyl]-2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056245
N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055100
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 19056265
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19056130
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 19056449
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090295

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 19055167) is 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)C2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is TZNZPKZPXVIHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2S/c1-31(2,3)22-14-12-21(13-15-22)30-29-25(17-32(4,5)18-27(29)36)34-24-10-6-7-11-26(24)35(30)20-28(37)33-19-23-9-8-16-38-23/h6-16,30,34H,17-20H2,1-5H3,(H,33,37).
What are the key properties of 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 527.73 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butylphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 19055167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).