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

C28H29N3O2S — CID 19056595

IUPACN-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)C2c1cccs1
InChIInChI=1S/C28H29N3O2S/c1-28(2)15-21-26(23(32)16-28)27(24-13-8-14-34-24)31(22-12-7-6-11-20(22)30-21)18-25(33)29-17-19-9-4-3-5-10-19/h3-14,27,30H,15-18H2,1-2H3,(H,29,33)
InChIKeyFEMKRSOPFMOUFI-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.68
Rot. Bonds5

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

N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 19056595) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
PubChem CID19056595
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)C2c1cccs1
InChIInChI=1S/C28H29N3O2S/c1-28(2)15-21-26(23(32)16-28)27(24-13-8-14-34-24)31(22-12-7-6-11-20(22)30-21)18-25(33)29-17-19-9-4-3-5-10-19/h3-14,27,30H,15-18H2,1-2H3,(H,29,33)
InChIKeyFEMKRSOPFMOUFI-UHFFFAOYSA-N
XLogP5.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92733110
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
2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19056186
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 28990613
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
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
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-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19056936
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 19055944

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of 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) is N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)C2c1cccs1.
What is the InChIKey of N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is FEMKRSOPFMOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-28(2)15-21-26(23(32)16-28)27(24-13-8-14-34-24)31(22-12-7-6-11-20(22)30-21)18-25(33)29-17-19-9-4-3-5-10-19/h3-14,27,30H,15-18H2,1-2H3,(H,29,33).
What are the key properties of N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 471.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 19056595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).