7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C15H14F2N4O3S — CID 175966965

IUPAC7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N1
InChIInChI=1S/C15H14F2N4O3S/c16-15(17)8-21(4-5-23-15)14-20-19-13(24-14)9-1-2-11-10(7-9)18-12(22)3-6-25-11/h1-2,7H,3-6,8H2,(H,18,22)
InChIKeyVBZMRTLYDFTTIZ-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.60
Rot. Bonds2

About 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 175966965) has the molecular formula C15H14F2N4O3S and a molecular weight of 368.37 g/mol. Its IUPAC name is 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID175966965
Molecular FormulaC15H14F2N4O3S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC Name7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N1
InChIInChI=1S/C15H14F2N4O3S/c16-15(17)8-21(4-5-23-15)14-20-19-13(24-14)9-1-2-11-10(7-9)18-12(22)3-6-25-11/h1-2,7H,3-6,8H2,(H,18,22)
InChIKeyVBZMRTLYDFTTIZ-UHFFFAOYSA-N
XLogP2.60
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 175966965) is 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(-c3nnc(N4CCOC(F)(F)C4)o3)cc2N1.
What is the InChIKey of 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is VBZMRTLYDFTTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3S/c16-15(17)8-21(4-5-23-15)14-20-19-13(24-14)9-1-2-11-10(7-9)18-12(22)3-6-25-11/h1-2,7H,3-6,8H2,(H,18,22).
What are the key properties of 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 368.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 175966965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).