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

C24H23ClF2N4O4S — CID 171573521

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCCC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H23ClF2N4O4S/c25-17-6-3-14(4-7-17)12-31-19-10-15(5-8-20(19)36(33,34)13-18(28)23(31)32)21-29-30-22(35-21)16-2-1-9-24(26,27)11-16/h3-8,10,16,18H,1-2,9,11-13,28H2/t16?,18-/m0/s1
InChIKeyUHWVTZSJAFQDLB-DAFXYXGESA-N
MW536.99 g/mol
LogP4.33
Rot. Bonds4

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 171573521) has the molecular formula C24H23ClF2N4O4S and a molecular weight of 536.99 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID171573521
Molecular FormulaC24H23ClF2N4O4S
Molecular Weight536.99 g/mol
Exact Mass536.11
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCCC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H23ClF2N4O4S/c25-17-6-3-14(4-7-17)12-31-19-10-15(5-8-20(19)36(33,34)13-18(28)23(31)32)21-29-30-22(35-21)16-2-1-9-24(26,27)11-16/h3-8,10,16,18H,1-2,9,11-13,28H2/t16?,18-/m0/s1
InChIKeyUHWVTZSJAFQDLB-DAFXYXGESA-N
XLogP4.33
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-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-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 171573521) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-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-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCCC(F)(F)C4)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is UHWVTZSJAFQDLB-DAFXYXGESA-N. The full InChI is InChI=1S/C24H23ClF2N4O4S/c25-17-6-3-14(4-7-17)12-31-19-10-15(5-8-20(19)36(33,34)13-18(28)23(31)32)21-29-30-22(35-21)16-2-1-9-24(26,27)11-16/h3-8,10,16,18H,1-2,9,11-13,28H2/t16?,18-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 536.99 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(3,3-difluorocyclohexyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 171573521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).