3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C25H20F3N7O3S — CID 137314992

IUPAC3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESO=C1Nc2sccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C25H20F3N7O3S/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)22-33-34-24(38-22)31-20-21(36)32-23-16(6-11-39-23)18(30-20)14-4-2-1-3-5-14/h1-6,11-13,20H,7-10H2,(H,31,34)(H,32,36)
InChIKeyQCAUHKCBCOUJMS-UHFFFAOYSA-N
MW555.54 g/mol
LogP4.28
Rot. Bonds5

About 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 137314992) has the molecular formula C25H20F3N7O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID137314992
Molecular FormulaC25H20F3N7O3S
Molecular Weight555.54 g/mol
Exact Mass555.13
IUPAC Name3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESO=C1Nc2sccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
InChIInChI=1S/C25H20F3N7O3S/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)22-33-34-24(38-22)31-20-21(36)32-23-16(6-11-39-23)18(30-20)14-4-2-1-3-5-14/h1-6,11-13,20H,7-10H2,(H,31,34)(H,32,36)
InChIKeyQCAUHKCBCOUJMS-UHFFFAOYSA-N
XLogP4.28
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 137314992) is 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is O=C1Nc2sccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.
What is the InChIKey of 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is QCAUHKCBCOUJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O3S/c26-25(27,28)15-12-17(35-7-9-37-10-8-35)19(29-13-15)22-33-34-24(38-22)31-20-21(36)32-23-16(6-11-39-23)18(30-20)14-4-2-1-3-5-14/h1-6,11-13,20H,7-10H2,(H,31,34)(H,32,36).
What are the key properties of 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 555.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 137314992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).