tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate

C28H32N4O4S — CID 90340197

About tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate

tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate (PubChem CID 90340197) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate
• PubChem CID: 90340197
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(C#C/C=C/c2nc3ccc(CNC(=O)OC(C)(C)C)cc3s2)cn1
• InChI: InChI=1S/C28H32N4O4S/c1-27(2,3)35-25(33)30-18-20-12-14-21-22(16-20)37-24(31-21)11-9-8-10-19-13-15-23(29-17-19)32(7)26(34)36-28(4,5)6/h9,11-17H,18H2,1-7H3,(H,30,33)/b11-9+
• InChIKey: IUFNSKXKNSSTQN-PKNBQFBNSA-N
• XLogP: 6.15
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate (CID 90340197) is tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc(C#C/C=C/c2nc3ccc(CNC(=O)OC(C)(C)C)cc3s2)cn1.

What is the InChIKey of tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate?

The InChIKey is IUFNSKXKNSSTQN-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-27(2,3)35-25(33)30-18-20-12-14-21-22(16-20)37-24(31-21)11-9-8-10-19-13-15-23(29-17-19)32(7)26(34)36-28(4,5)6/h9,11-17H,18H2,1-7H3,(H,30,33)/b11-9+.

What are the key properties of tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate?

tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90340197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).