benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H23N3O3S — CID 1035829

About benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 1035829) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 1035829
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2c1
• InChI: InChI=1S/C25H23N3O3S/c1-17-12-13-20-22(14-17)32-24(26-20)28-23(29)21(15-18-8-4-2-5-9-18)27-25(30)31-16-19-10-6-3-7-11-19/h2-14,21H,15-16H2,1H3,(H,27,30)(H,26,28,29)/t21-/m0/s1
• InChIKey: SDFMFOPFEYMGPC-NRFANRHFSA-N
• XLogP: 5.08
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 1035829) is benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc2nc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)sc2c1.

What is the InChIKey of benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is SDFMFOPFEYMGPC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-12-13-20-22(14-17)32-24(26-20)28-23(29)21(15-18-8-4-2-5-9-18)27-25(30)31-16-19-10-6-3-7-11-19/h2-14,21H,15-16H2,1H3,(H,27,30)(H,26,28,29)/t21-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 1035829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).