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

C21H16ClF4N5O5S — CID 171573485

IUPAC3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C(=O)NCC(F)(F)F)n3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H16ClF4N5O5S/c22-11-3-1-10(2-4-11)7-31-15-5-12(13(23)6-16(15)37(34,35)8-14(27)20(31)33)17-29-19(36-30-17)18(32)28-9-21(24,25)26/h1-6,14H,7-9,27H2,(H,28,32)/t14-/m0/s1
InChIKeyHFCBAWKPYRQTRT-AWEZNQCLSA-N
MW561.90 g/mol
LogP2.47
Rot. Bonds5

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

3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171573485) has the molecular formula C21H16ClF4N5O5S and a molecular weight of 561.90 g/mol. Its IUPAC name is 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID171573485
Molecular FormulaC21H16ClF4N5O5S
Molecular Weight561.90 g/mol
Exact Mass561.05
IUPAC Name3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESN[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C(=O)NCC(F)(F)F)n3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H16ClF4N5O5S/c22-11-3-1-10(2-4-11)7-31-15-5-12(13(23)6-16(15)37(34,35)8-14(27)20(31)33)17-29-19(36-30-17)18(32)28-9-21(24,25)26/h1-6,14H,7-9,27H2,(H,28,32)/t14-/m0/s1
InChIKeyHFCBAWKPYRQTRT-AWEZNQCLSA-N
XLogP2.47
TPSA148.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.90
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2-difluoropropyl)-1,2,4-oxadiazole-5-carboxamide
CID 171573605
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-1-(oxomethylidene)-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(3,3-difluoro-2-hydroxy-2-methylhex-5-enyl)-1,2,4-oxadiazole-5-carboxamide
CID 164874572
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-(4-oxa-7-azaspiro[2.5]octan-7-yl)-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573584
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[5-[2-methyl-5-[2-(2-propan-2-yloxyethoxy)ethoxy]pentan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 174157346
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-7-[5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573578
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[2-(2-hydroxy-2-methylpropyl)tetrazol-5-yl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274471
1-[3-[(3R)-3-amino-8-fluoro-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 176890614
3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 175669590
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(5-ethyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274385
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(1-ethylpyrazol-4-yl)-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 169274286
(3R)-3-amino-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-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 176890617
(3R)-3-amino-7-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,2,4-oxadiazol-3-yl]-8-fluoro-1,1-dioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 164874604

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide (CID 171573485) is 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide is N[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C(=O)NCC(F)(F)F)n3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HFCBAWKPYRQTRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16ClF4N5O5S/c22-11-3-1-10(2-4-11)7-31-15-5-12(13(23)6-16(15)37(34,35)8-14(27)20(31)33)17-29-19(36-30-17)18(32)28-9-21(24,25)26/h1-6,14H,7-9,27H2,(H,28,32)/t14-/m0/s1.
What are the key properties of 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 561.90 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171573485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).