tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane

C32H42N4O3S — CID 166127118

About tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane

tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane (PubChem CID 166127118) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane
• PubChem CID: 166127118
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane
• SMILES: CC.CCCOCCN(C(=O)OC(C)(C)C)c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1
• InChI: InChI=1S/C30H36N4O3S.C2H6/c1-7-17-36-18-16-34(29(35)37-30(2,3)4)24-13-14-25-26(19-24)38-28(32-25)22-10-8-21(9-11-22)23-12-15-27(31-20-23)33(5)6;1-2/h8-15,19-20H,7,16-18H2,1-6H3;1-2H3
• InChIKey: OEHDQZXIQICIET-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane (CID 166127118) is tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane is CC.CCCOCCN(C(=O)OC(C)(C)C)c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1.

What is the InChIKey of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane?

The InChIKey is OEHDQZXIQICIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S.C2H6/c1-7-17-36-18-16-34(29(35)37-30(2,3)4)24-13-14-25-26(19-24)38-28(32-25)22-10-8-21(9-11-22)23-12-15-27(31-20-23)33(5)6;1-2/h8-15,19-20H,7,16-18H2,1-6H3;1-2H3.

What are the key properties of tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane?

tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane has a molecular weight of 562.78 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-(2-propoxyethyl)carbamate;ethane is sourced from PubChem (CID 166127118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).