2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide

C21H19N3O2S2 — CID 7296677

IUPAC2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(CN2C(=O)CSc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H19N3O2S2/c1-14(15-7-3-2-4-8-15)22-21(26)16-12-28-19(23-16)11-24-17-9-5-6-10-18(17)27-13-20(24)25/h2-10,12,14H,11,13H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyDIPMEUYCFACQRU-CQSZACIVSA-N
MW409.54 g/mol
LogP4.27
Rot. Bonds5

About 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide

2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 7296677) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID7296677
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(CN2C(=O)CSc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C21H19N3O2S2/c1-14(15-7-3-2-4-8-15)22-21(26)16-12-28-19(23-16)11-24-17-9-5-6-10-18(17)27-13-20(24)25/h2-10,12,14H,11,13H2,1H3,(H,22,26)/t14-/m1/s1
InChIKeyDIPMEUYCFACQRU-CQSZACIVSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
N-cyclohexyl-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4013346
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 3968650
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7413113
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55961677
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 18196027
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 46479053

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide (CID 7296677) is 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)c1csc(CN2C(=O)CSc3ccccc32)n1)c1ccccc1.
What is the InChIKey of 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DIPMEUYCFACQRU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-14(15-7-3-2-4-8-15)22-21(26)16-12-28-19(23-16)11-24-17-9-5-6-10-18(17)27-13-20(24)25/h2-10,12,14H,11,13H2,1H3,(H,22,26)/t14-/m1/s1.
What are the key properties of 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 7296677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).