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

C20H17N3O5S — CID 138742719

IUPAC5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CS(=O)(=O)c2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H17N3O5S/c24-19(16-11-14(28-23-16)10-13-6-2-1-3-7-13)22-17-12-29(26,27)18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyGCXSDJBPWVZLCU-QGZVFWFLSA-N
MW411.44 g/mol
LogP1.79
Rot. Bonds4

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

5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 138742719) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID138742719
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CS(=O)(=O)c2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H17N3O5S/c24-19(16-11-14(28-23-16)10-13-6-2-1-3-7-13)22-17-12-29(26,27)18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m1/s1
InChIKeyGCXSDJBPWVZLCU-QGZVFWFLSA-N
XLogP1.79
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557093
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
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 129034898
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 130313892
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
5-benzyl-N-(1-methyl-2-oxo-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-3-yl)-1,2-oxazole-3-carboxamide
CID 130299110
5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
CID 138548711
5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
5-benzyl-N-[(2S,7R)-9-methyl-8-oxo-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),4,5,11,13-pentaen-7-yl]-1,2-oxazole-3-carboxamide
CID 134201653

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 138742719) is 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CS(=O)(=O)c2ccccc2NC1=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is GCXSDJBPWVZLCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-19(16-11-14(28-23-16)10-13-6-2-1-3-7-13)22-17-12-29(26,27)18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m1/s1.
What are the key properties of 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138742719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).