[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate

C15H23N3O4S — CID 175556380

IUPAC[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate
SMILESCCCN(C(=O)OOC(=O)C(C)C)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C15H23N3O4S/c1-4-7-18(15(20)22-21-13(19)9(2)3)10-5-6-11-12(8-10)23-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)/t10-/m0/s1
InChIKeyZKORMGBZSBNWPR-JTQLQIEISA-N
MW341.43 g/mol
LogP2.55
Rot. Bonds4

About [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate

[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate (PubChem CID 175556380) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate.

Molecular Properties

Compound Name[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate
PubChem CID175556380
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate
SMILESCCCN(C(=O)OOC(=O)C(C)C)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C15H23N3O4S/c1-4-7-18(15(20)22-21-13(19)9(2)3)10-5-6-11-12(8-10)23-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)/t10-/m0/s1
InChIKeyZKORMGBZSBNWPR-JTQLQIEISA-N
XLogP2.55
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate?
The IUPAC name of [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate (CID 175556380) is [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate.
What is the SMILES notation for [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate?
The canonical SMILES for [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate is CCCN(C(=O)OOC(=O)C(C)C)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate?
The InChIKey is ZKORMGBZSBNWPR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-4-7-18(15(20)22-21-13(19)9(2)3)10-5-6-11-12(8-10)23-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)/t10-/m0/s1.
What are the key properties of [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate?
[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate has a molecular weight of 341.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate is sourced from PubChem (CID 175556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).