3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide

C25H21F3N4O3S — CID 122521206

IUPAC3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)=Nc2cscc2N1
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)17-8-16(10-19(11-17)32-4-6-35-7-5-32)24(34)29-18-3-1-2-15(9-18)20-12-23(33)31-22-14-36-13-21(22)30-20/h1-3,8-11,13-14H,4-7,12H2,(H,29,34)(H,31,33)
InChIKeyCJUZBWUFFXHYOU-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.32
Rot. Bonds4

About 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide

3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 122521206) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID122521206
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)=Nc2cscc2N1
InChIInChI=1S/C25H21F3N4O3S/c26-25(27,28)17-8-16(10-19(11-17)32-4-6-35-7-5-32)24(34)29-18-3-1-2-15(9-18)20-12-23(33)31-22-14-36-13-21(22)30-20/h1-3,8-11,13-14H,4-7,12H2,(H,29,34)(H,31,33)
InChIKeyCJUZBWUFFXHYOU-UHFFFAOYSA-N
XLogP5.32
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521203
2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide
CID 134229738
N-[3-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 147285112
N-[3-[3-[hydroxy(methoxy)methyl]-2H-indazol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 91496237
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 41077695
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
N-[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 58159674
3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 59804350
N-[4-methyl-3-[(3-piperidin-4-ylbenzoyl)amino]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 174382009
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 44583657
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 122521206) is 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide is O=C1CC(c2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)=Nc2cscc2N1.
What is the InChIKey of 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CJUZBWUFFXHYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c26-25(27,28)17-8-16(10-19(11-17)32-4-6-35-7-5-32)24(34)29-18-3-1-2-15(9-18)20-12-23(33)31-22-14-36-13-21(22)30-20/h1-3,8-11,13-14H,4-7,12H2,(H,29,34)(H,31,33).
What are the key properties of 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 514.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 122521206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).