benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride

C26H31ClN4O5S — CID 175030944

About benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride

benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride (PubChem CID 175030944) has the molecular formula C26H31ClN4O5S and a molecular weight of 547.08 g/mol. Its IUPAC name is benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride
• PubChem CID: 175030944
• Molecular Formula: C26H31ClN4O5S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.17
• IUPAC Name: benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride
• SMILES: Cl.O=C(NCCCCC(NC(=O)C1CNCCO1)C(=O)c1nc2ccccc2s1)OCc1ccccc1
• InChI: InChI=1S/C26H30N4O5S.ClH/c31-23(25-30-19-10-4-5-12-22(19)36-25)20(29-24(32)21-16-27-14-15-34-21)11-6-7-13-28-26(33)35-17-18-8-2-1-3-9-18;/h1-5,8-10,12,20-21,27H,6-7,11,13-17H2,(H,28,33)(H,29,32);1H
• InChIKey: CRACTZBJLYXGQE-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride?

The IUPAC name of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride (CID 175030944) is benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride.

What is the SMILES notation for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride?

The canonical SMILES for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride is Cl.O=C(NCCCCC(NC(=O)C1CNCCO1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.

What is the InChIKey of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride?

The InChIKey is CRACTZBJLYXGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S.ClH/c31-23(25-30-19-10-4-5-12-22(19)36-25)20(29-24(32)21-16-27-14-15-34-21)11-6-7-13-28-26(33)35-17-18-8-2-1-3-9-18;/h1-5,8-10,12,20-21,27H,6-7,11,13-17H2,(H,28,33)(H,29,32);1H.

What are the key properties of benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride?

benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride has a molecular weight of 547.08 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(morpholine-2-carbonylamino)-6-oxohexyl]carbamate;hydrochloride is sourced from PubChem (CID 175030944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).