5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide

C21H19N3O5S — CID 90345421

IUPAC5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H19N3O5S/c1-24-18-9-5-6-10-19(18)30(27,28)13-17(21(24)26)22-20(25)16-12-15(29-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySIAXWGAPJQURGY-KRWDZBQOSA-N
MW425.47 g/mol
LogP1.81
Rot. Bonds4

About 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 90345421) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID90345421
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H19N3O5S/c1-24-18-9-5-6-10-19(18)30(27,28)13-17(21(24)26)22-20(25)16-12-15(29-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeySIAXWGAPJQURGY-KRWDZBQOSA-N
XLogP1.81
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 90345421) is 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)CS(=O)(=O)c2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is SIAXWGAPJQURGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-24-18-9-5-6-10-19(18)30(27,28)13-17(21(24)26)22-20(25)16-12-15(29-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90345421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).