N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide

C28H24F2N8O3S — CID 162722556

IUPACN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1Sc1ccccc1)N1CCOCC1
InChIInChI=1S/C28H24F2N8O3S/c29-24(30)27-34-33-26(41-27)19-8-6-18(7-9-19)17-38-35-25(32-36-38)20-10-11-23(42-21-4-2-1-3-5-21)22(16-20)31-28(39)37-12-14-40-15-13-37/h1-11,16,24H,12-15,17H2,(H,31,39)
InChIKeyBSVBHXGWMHTGTN-UHFFFAOYSA-N
MW590.62 g/mol
LogP5.39
Rot. Bonds8

About N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide

N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide (PubChem CID 162722556) has the molecular formula C28H24F2N8O3S and a molecular weight of 590.62 g/mol. Its IUPAC name is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide
PubChem CID162722556
Molecular FormulaC28H24F2N8O3S
Molecular Weight590.62 g/mol
Exact Mass590.17
IUPAC NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1Sc1ccccc1)N1CCOCC1
InChIInChI=1S/C28H24F2N8O3S/c29-24(30)27-34-33-26(41-27)19-8-6-18(7-9-19)17-38-35-25(32-36-38)20-10-11-23(42-21-4-2-1-3-5-21)22(16-20)31-28(39)37-12-14-40-15-13-37/h1-11,16,24H,12-15,17H2,(H,31,39)
InChIKeyBSVBHXGWMHTGTN-UHFFFAOYSA-N
XLogP5.39
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl]morpholine-4-carboxamide
CID 162721999
N-(5-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)-2-(methylamino)phenyl)morpholine-4-carboxamide
CID 162722410
N-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]morpholine-4-carboxamide
CID 162722899
2-[4-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]-2-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxylic acid
CID 169773273
7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 175966965
(3R)-3-amino-5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
CID 176890722
(3R)-3-amino-7-[5-(2,2-difluoromorpholin-4-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
CID 176890737
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide
CID 162721968
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene
CID 162721967

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide (CID 162722556) is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide is O=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1Sc1ccccc1)N1CCOCC1.
What is the InChIKey of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide?
The InChIKey is BSVBHXGWMHTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O3S/c29-24(30)27-34-33-26(41-27)19-8-6-18(7-9-19)17-38-35-25(32-36-38)20-10-11-23(42-21-4-2-1-3-5-21)22(16-20)31-28(39)37-12-14-40-15-13-37/h1-11,16,24H,12-15,17H2,(H,31,39).
What are the key properties of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide?
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide has a molecular weight of 590.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).