tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate

C31H37F2N5O3S — CID 164572008

About tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate (PubChem CID 164572008) has the molecular formula C31H37F2N5O3S and a molecular weight of 597.73 g/mol. Its IUPAC name is tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate
• PubChem CID: 164572008
• Molecular Formula: C31H37F2N5O3S
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.26
• IUPAC Name: tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)c(C(F)F)c1
• InChI: InChI=1S/C31H37F2N5O3S/c1-31(2,3)41-30(40)35-18-20-8-10-22(23(16-20)27(32)33)24-19-38-25-11-9-21(17-26(25)42-29(38)36-24)28(39)34-12-7-15-37-13-5-4-6-14-37/h8-11,16-17,19,27H,4-7,12-15,18H2,1-3H3,(H,34,39)(H,35,40)
• InChIKey: OUAQRGPLCRBJEJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate (CID 164572008) is tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)c(C(F)F)c1.

What is the InChIKey of tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate?

The InChIKey is OUAQRGPLCRBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O3S/c1-31(2,3)41-30(40)35-18-20-8-10-22(23(16-20)27(32)33)24-19-38-25-11-9-21(17-26(25)42-29(38)36-24)28(39)34-12-7-15-37-13-5-4-6-14-37/h8-11,16-17,19,27H,4-7,12-15,18H2,1-3H3,(H,34,39)(H,35,40).

What are the key properties of tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 597.73 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 164572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).