(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H23F3N6O7S — CID 170786387

IUPAC(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4(CO)CCCO4)o3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
InChIInChI=1S/C26H23F3N6O7S/c27-26(28,29)24-31-20(34-42-24)15-4-2-14(3-5-15)11-35-18-10-16(6-7-19(18)43(38,39)12-17(30)22(35)37)21-32-33-23(41-21)25(13-36)8-1-9-40-25/h2-7,10,17,36H,1,8-9,11-13,30H2/t17-,25?/m0/s1
InChIKeyPISLNMZAPJNKIH-LFUZPPSTSA-N
MW620.57 g/mol
LogP2.45
Rot. Bonds6

About (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 170786387) has the molecular formula C26H23F3N6O7S and a molecular weight of 620.57 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID170786387
Molecular FormulaC26H23F3N6O7S
Molecular Weight620.57 g/mol
Exact Mass620.13
IUPAC Name(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4(CO)CCCO4)o3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
InChIInChI=1S/C26H23F3N6O7S/c27-26(28,29)24-31-20(34-42-24)15-4-2-14(3-5-15)11-35-18-10-16(6-7-19(18)43(38,39)12-17(30)22(35)37)21-32-33-23(41-21)25(13-36)8-1-9-40-25/h2-7,10,17,36H,1,8-9,11-13,30H2/t17-,25?/m0/s1
InChIKeyPISLNMZAPJNKIH-LFUZPPSTSA-N
XLogP2.45
TPSA187.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 170786387) is (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4(CO)CCCO4)o3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is PISLNMZAPJNKIH-LFUZPPSTSA-N. The full InChI is InChI=1S/C26H23F3N6O7S/c27-26(28,29)24-31-20(34-42-24)15-4-2-14(3-5-15)11-35-18-10-16(6-7-19(18)43(38,39)12-17(30)22(35)37)21-32-33-23(41-21)25(13-36)8-1-9-40-25/h2-7,10,17,36H,1,8-9,11-13,30H2/t17-,25?/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 620.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 170786387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).