5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide

C21H19ClFN5O5S — CID 171573560

IUPAC5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide
SMILESCN(C)C(=O)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19ClFN5O5S/c1-27(2)21(30)19-26-25-18(33-19)13-7-16-17(8-14(13)23)34(31,32)10-15(24)20(29)28(16)9-11-3-5-12(22)6-4-11/h3-8,15H,9-10,24H2,1-2H3/t15-/m0/s1
InChIKeyLYNQDQBEGXICGD-HNNXBMFYSA-N
MW507.93 g/mol
LogP1.88
Rot. Bonds4

About 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide

5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 171573560) has the molecular formula C21H19ClFN5O5S and a molecular weight of 507.93 g/mol. Its IUPAC name is 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID171573560
Molecular FormulaC21H19ClFN5O5S
Molecular Weight507.93 g/mol
Exact Mass507.08
IUPAC Name5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide
SMILESCN(C)C(=O)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H19ClFN5O5S/c1-27(2)21(30)19-26-25-18(33-19)13-7-16-17(8-14(13)23)34(31,32)10-15(24)20(29)28(16)9-11-3-5-12(22)6-4-11/h3-8,15H,9-10,24H2,1-2H3/t15-/m0/s1
InChIKeyLYNQDQBEGXICGD-HNNXBMFYSA-N
XLogP1.88
TPSA139.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide (CID 171573560) is 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide is CN(C)C(=O)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is LYNQDQBEGXICGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClFN5O5S/c1-27(2)21(30)19-26-25-18(33-19)13-7-16-17(8-14(13)23)34(31,32)10-15(24)20(29)28(16)9-11-3-5-12(22)6-4-11/h3-8,15H,9-10,24H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide?
5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N,N-dimethyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 171573560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).