(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H27ClF3N5O5S — CID 171774070

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOCCN1CC(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC(F)(F)C1
InChIInChI=1S/C26H27ClF3N5O5S/c1-39-7-6-34-12-16(10-26(29,30)14-34)23-32-33-24(40-23)18-8-21-22(9-19(18)28)41(37,38)13-20(31)25(36)35(21)11-15-2-4-17(27)5-3-15/h2-5,8-9,16,20H,6-7,10-14,31H2,1H3/t16?,20-/m0/s1
InChIKeyFGHSALQJIKSEMC-FZCLLLDFSA-N
MW614.05 g/mol
LogP3.25
Rot. Bonds7

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171774070) has the molecular formula C26H27ClF3N5O5S and a molecular weight of 614.05 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171774070
Molecular FormulaC26H27ClF3N5O5S
Molecular Weight614.05 g/mol
Exact Mass613.14
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCOCCN1CC(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC(F)(F)C1
InChIInChI=1S/C26H27ClF3N5O5S/c1-39-7-6-34-12-16(10-26(29,30)14-34)23-32-33-24(40-23)18-8-21-22(9-19(18)28)41(37,38)13-20(31)25(36)35(21)11-15-2-4-17(27)5-3-15/h2-5,8-9,16,20H,6-7,10-14,31H2,1H3/t16?,20-/m0/s1
InChIKeyFGHSALQJIKSEMC-FZCLLLDFSA-N
XLogP3.25
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.05
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-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-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171774070) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is COCCN1CC(c2nnc(-c3cc4c(cc3F)S(=O)(=O)C[C@H](N)C(=O)N4Cc3ccc(Cl)cc3)o2)CC(F)(F)C1.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is FGHSALQJIKSEMC-FZCLLLDFSA-N. The full InChI is InChI=1S/C26H27ClF3N5O5S/c1-39-7-6-34-12-16(10-26(29,30)14-34)23-32-33-24(40-23)18-8-21-22(9-19(18)28)41(37,38)13-20(31)25(36)35(21)11-15-2-4-17(27)5-3-15/h2-5,8-9,16,20H,6-7,10-14,31H2,1H3/t16?,20-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 614.05 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-[5,5-difluoro-1-(2-methoxyethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171774070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).