tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen

C32H42N6O3S — CID 164571905

About tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen

tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen (PubChem CID 164571905) has the molecular formula C32H42N6O3S and a molecular weight of 590.79 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen
• PubChem CID: 164571905
• Molecular Formula: C32H42N6O3S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.30
• IUPAC Name: tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)cc1)C1CC1.[H][H]
• InChI: InChI=1S/C32H40N6O3S.H2/c1-32(2,3)41-31(40)37(25-13-14-25)21-22-8-10-23(11-9-22)28-34-30-38(35-28)26-15-12-24(20-27(26)42-30)29(39)33-16-7-19-36-17-5-4-6-18-36;/h8-12,15,20,25H,4-7,13-14,16-19,21H2,1-3H3,(H,33,39);1H
• InChIKey: GJMFWOLKZNZGDH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen?

The IUPAC name of tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen (CID 164571905) is tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)N(Cc1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCCCC5)ccc4n3n2)cc1)C1CC1.[H][H].

What is the InChIKey of tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen?

The InChIKey is GJMFWOLKZNZGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3S.H2/c1-32(2,3)41-31(40)37(25-13-14-25)21-22-8-10-23(11-9-22)28-34-30-38(35-28)26-15-12-24(20-27(26)42-30)29(39)33-16-7-19-36-17-5-4-6-18-36;/h8-12,15,20,25H,4-7,13-14,16-19,21H2,1-3H3,(H,33,39);1H.

What are the key properties of tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen?

tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen has a molecular weight of 590.79 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen is sourced from PubChem (CID 164571905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).