2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

C22H16F3N3O2S — CID 53060696

IUPAC2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)CC(c2cccs2)=Nc2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)14-7-9-15(10-8-14)26-20(29)13-28-18-5-2-1-4-16(18)27-17(12-21(28)30)19-6-3-11-31-19/h1-11H,12-13H2,(H,26,29)
InChIKeyDZBCGPCPLDQLBM-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.26
Rot. Bonds4

About 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide

2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 53060696) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID53060696
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)CC(c2cccs2)=Nc2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3N3O2S/c23-22(24,25)14-7-9-15(10-8-14)26-20(29)13-28-18-5-2-1-4-16(18)27-17(12-21(28)30)19-6-3-11-31-19/h1-11H,12-13H2,(H,26,29)
InChIKeyDZBCGPCPLDQLBM-UHFFFAOYSA-N
XLogP5.26
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-propan-2-ylacetamide
CID 53060535
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060518
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060531
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20952887
N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060637
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
2-[4-(2-chlorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53002855
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53060573
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342418
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 53060696) is 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)CC(c2cccs2)=Nc2ccccc21)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DZBCGPCPLDQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c23-22(24,25)14-7-9-15(10-8-14)26-20(29)13-28-18-5-2-1-4-16(18)27-17(12-21(28)30)19-6-3-11-31-19/h1-11H,12-13H2,(H,26,29).
What are the key properties of 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 443.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53060696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).