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

C25H27F3N4O7S2 — CID 176890890

IUPAC(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(OCCC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)S(C)(=O)=O
InChIInChI=1S/C25H27F3N4O7S2/c1-24(2,40(3,34)35)23-31-30-21(39-23)16-6-9-20-19(12-16)32(22(33)18(29)14-41(20,36)37)13-15-4-7-17(8-5-15)38-11-10-25(26,27)28/h4-9,12,18H,10-11,13-14,29H2,1-3H3/t18-/m0/s1
InChIKeyYLOQUWZEZSAWTG-SFHVURJKSA-N
MW616.64 g/mol
LogP3.00
Rot. Bonds8

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

(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 176890890) has the molecular formula C25H27F3N4O7S2 and a molecular weight of 616.64 g/mol. Its IUPAC name is (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID176890890
Molecular FormulaC25H27F3N4O7S2
Molecular Weight616.64 g/mol
Exact Mass616.13
IUPAC Name(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC(C)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(OCCC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)S(C)(=O)=O
InChIInChI=1S/C25H27F3N4O7S2/c1-24(2,40(3,34)35)23-31-30-21(39-23)16-6-9-20-19(12-16)32(22(33)18(29)14-41(20,36)37)13-15-4-7-17(8-5-15)38-11-10-25(26,27)28/h4-9,12,18H,10-11,13-14,29H2,1-3H3/t18-/m0/s1
InChIKeyYLOQUWZEZSAWTG-SFHVURJKSA-N
XLogP3.00
TPSA162.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 170786067
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874114
(3R)-3-amino-5-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890937
(3R)-3-amino-5-[[4-(3-chlorophenoxy)phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890902
(3R)-3-amino-5-[[4-(3-bromophenoxy)phenyl]methyl]-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890925
(3R)-3-amino-1,1-dioxo-7-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-oxadiazol-2-yl]-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573634
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573497
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1-dioxo-5-[[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 176890750
2-[4-[[(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]methyl]phenyl]-2-methylpropanenitrile
CID 171573549
2-[5-[(3R)-3-amino-1,1,4-trioxo-5-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]-2-ethylbutanenitrile
CID 176890616
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573504
tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890896

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 176890890) is (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CC(C)(c1nnc(-c2ccc3c(c2)N(Cc2ccc(OCCC(F)(F)F)cc2)C(=O)[C@@H](N)CS3(=O)=O)o1)S(C)(=O)=O.
What is the InChIKey of (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is YLOQUWZEZSAWTG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27F3N4O7S2/c1-24(2,40(3,34)35)23-31-30-21(39-23)16-6-9-20-19(12-16)32(22(33)18(29)14-41(20,36)37)13-15-4-7-17(8-5-15)38-11-10-25(26,27)28/h4-9,12,18H,10-11,13-14,29H2,1-3H3/t18-/m0/s1.
What are the key properties of (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 616.64 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-5-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 176890890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).