2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C98H136B3Br2N9O13S2 — CID 167567880

About 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167567880) has the molecular formula C98H136B3Br2N9O13S2 and a molecular weight of 1904.59 g/mol. Its IUPAC name is 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167567880
• Molecular Formula: C98H136B3Br2N9O13S2
• Molecular Weight: 1904.59 g/mol
• Exact Mass: 1901.83
• IUPAC Name: 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cn2c(n1)sc1cc(CCCCCN3CCCCC3)ccc12.CC(C)(C)OC(=O)NC1(c2ccc(-c3cn4c(n3)sc3cc(C(=O)CCCCN5CCCCC5)ccc34)cc2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C33H40N4O3S.C20H30BNO4.C19H24BrN3S.C14H18BrNO2.C12H24B2O4/c1-32(2,3)40-31(39)35-33(16-17-33)25-13-10-23(11-14-25)26-22-37-27-15-12-24(21-29(27)41-30(37)34-26)28(38)9-5-8-20-36-18-6-4-7-19-36;1-17(2,3)24-16(23)22-20(12-13-20)14-8-10-15(11-9-14)21-25-18(4,5)19(6,7)26-21;20-18-14-23-16-9-8-15(13-17(16)24-19(23)21-18)7-3-1-4-10-22-11-5-2-6-12-22;1-13(2,3)18-12(17)16-14(8-9-14)10-4-6-11(15)7-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-15,21-22H,4-9,16-20H2,1-3H3,(H,35,39);8-11H,12-13H2,1-7H3,(H,22,23);8-9,13-14H,1-7,10-12H2;4-7H,8-9H2,1-3H3,(H,16,17);1-8H3
• InChIKey: FNDQUAMNVLLQHG-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 228.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.59
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167567880) is 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cn2c(n1)sc1cc(CCCCCN3CCCCC3)ccc12.CC(C)(C)OC(=O)NC1(c2ccc(-c3cn4c(n3)sc3cc(C(=O)CCCCN5CCCCC5)ccc34)cc2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FNDQUAMNVLLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S.C20H30BNO4.C19H24BrN3S.C14H18BrNO2.C12H24B2O4/c1-32(2,3)40-31(39)35-33(16-17-33)25-13-10-23(11-14-25)26-22-37-27-15-12-24(21-29(27)41-30(37)34-26)28(38)9-5-8-20-36-18-6-4-7-19-36;1-17(2,3)24-16(23)22-20(12-13-20)14-8-10-15(11-9-14)21-25-18(4,5)19(6,7)26-21;20-18-14-23-16-9-8-15(13-17(16)24-19(23)21-18)7-3-1-4-10-22-11-5-2-6-12-22;1-13(2,3)18-12(17)16-14(8-9-14)10-4-6-11(15)7-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h10-15,21-22H,4-9,16-20H2,1-3H3,(H,35,39);8-11H,12-13H2,1-7H3,(H,22,23);8-9,13-14H,1-7,10-12H2;4-7H,8-9H2,1-3H3,(H,16,17);1-8H3.

What are the key properties of 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1904.59 g/mol, XLogP of 22.79, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(5-piperidin-1-ylpentyl)imidazo[2,1-b][1,3]benzothiazole;tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[1-[4-[6-(5-piperidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]cyclopropyl]carbamate;tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167567880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).