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

C24H25ClFN5O5S — CID 164874531

IUPAC2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)CN)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C24H25ClFN5O5S/c1-24(2,3)23-30-29-21(36-23)15-8-18-19(9-16(15)26)37(34,35)12-17(28-20(32)10-27)22(33)31(18)11-13-4-6-14(25)7-5-13/h4-9,17H,10-12,27H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyYNGNVHXBLXISHD-KRWDZBQOSA-N
MW550.01 g/mol
LogP2.59
Rot. Bonds5

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

2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide (PubChem CID 164874531) has the molecular formula C24H25ClFN5O5S and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide
PubChem CID164874531
Molecular FormulaC24H25ClFN5O5S
Molecular Weight550.01 g/mol
Exact Mass549.12
IUPAC Name2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide
SMILESCC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)CN)C(=O)N3Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C24H25ClFN5O5S/c1-24(2,3)23-30-29-21(36-23)15-8-18-19(9-16(15)26)37(34,35)12-17(28-20(32)10-27)22(33)31(18)11-13-4-6-14(25)7-5-13/h4-9,17H,10-12,27H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyYNGNVHXBLXISHD-KRWDZBQOSA-N
XLogP2.59
TPSA148.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide?
The IUPAC name of 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide (CID 164874531) is 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide?
The canonical SMILES for 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide is CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)(=O)C[C@H](NC(=O)CN)C(=O)N3Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide?
The InChIKey is YNGNVHXBLXISHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClFN5O5S/c1-24(2,3)23-30-29-21(36-23)15-8-18-19(9-16(15)26)37(34,35)12-17(28-20(32)10-27)22(33)31(18)11-13-4-6-14(25)7-5-13/h4-9,17H,10-12,27H2,1-3H3,(H,28,32)/t17-/m0/s1.
What are the key properties of 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide?
2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide has a molecular weight of 550.01 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]acetamide is sourced from PubChem (CID 164874531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).