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

C23H23ClFN5O5S — CID 171573595

IUPAC5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-tert-butyl-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C23H23ClFN5O5S/c1-23(2,3)27-19(31)21-29-28-20(35-21)14-8-17-18(9-15(14)25)36(33,34)11-16(26)22(32)30(17)10-12-4-6-13(24)7-5-12/h4-9,16H,10-11,26H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyXWEWBPAUEKZLNS-INIZCTEOSA-N
MW535.99 g/mol
LogP2.71
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-tert-butyl-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-tert-butyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 171573595) has the molecular formula C23H23ClFN5O5S and a molecular weight of 535.99 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-tert-butyl-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-tert-butyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID171573595
Molecular FormulaC23H23ClFN5O5S
Molecular Weight535.99 g/mol
Exact Mass535.11
IUPAC Name5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-tert-butyl-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](N)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C23H23ClFN5O5S/c1-23(2,3)27-19(31)21-29-28-20(35-21)14-8-17-18(9-15(14)25)36(33,34)11-16(26)22(32)30(17)10-12-4-6-13(24)7-5-12/h4-9,16H,10-11,26H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyXWEWBPAUEKZLNS-INIZCTEOSA-N
XLogP2.71
TPSA148.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20240368150, Example 63
CID 164874037
US20240368150, Example 391
CID 164874370
US20240368150, Example 266
CID 164874531
US20240368150, Example 184
CID 164874580
US20240368150, Example 384
CID 169274362
US20240368150, Example 459
CID 171573488
US20240368150, Example 412
CID 171573493
US20240368150, Example 406
CID 171573506
US20240368150, Example 373
CID 171573521
US20240368150, Example 378
CID 171573529
US20240368150, Example 87
CID 171573560
US20240368150, Example 409
CID 171573599

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-tert-butyl-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-tert-butyl-1,3,4-oxadiazole-2-carboxamide (CID 171573595) is 5-[(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-N-tert-butyl-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-tert-butyl-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-tert-butyl-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)NC(=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-tert-butyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XWEWBPAUEKZLNS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClFN5O5S/c1-23(2,3)27-19(31)21-29-28-20(35-21)14-8-17-18(9-15(14)25)36(33,34)11-16(26)22(32)30(17)10-12-4-6-13(24)7-5-12/h4-9,16H,10-11,26H2,1-3H3,(H,27,31)/t16-/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-tert-butyl-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-tert-butyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 535.99 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 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-tert-butyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 171573595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).