1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C55H67Br2N7O3S2 — CID 158454674

About 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 158454674) has the molecular formula C55H67Br2N7O3S2 and a molecular weight of 1098.13 g/mol. Its IUPAC name is 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 158454674
• Molecular Formula: C55H67Br2N7O3S2
• Molecular Weight: 1098.13 g/mol
• Exact Mass: 1095.31
• IUPAC Name: 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(C4CC4)cc(C(C)(C)C)c3)c(Br)s2)CC1.CC(C)(C)c1cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Br)cc(C2CC2)c1
• InChI: InChI=1S/C29H32BrN5OS.C26H35BrN2O2S/c1-29(2,3)22-14-20(18-6-7-18)13-21(15-22)25-26(30)37-28(33-25)19-8-11-34(12-9-19)24(36)16-35-17-32-23-5-4-10-31-27(23)35;1-25(2,3)20-14-18(16-7-8-16)13-19(15-20)21-22(27)32-23(28-21)17-9-11-29(12-10-17)24(30)31-26(4,5)6/h4-5,10,13-15,17-19H,6-9,11-12,16H2,1-3H3;13-17H,7-12H2,1-6H3
• InChIKey: HEKQIAMBSIWIJU-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 106.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.13
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 158454674) is 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cc(C4CC4)cc(C(C)(C)C)c3)c(Br)s2)CC1.CC(C)(C)c1cc(-c2nc(C3CCN(C(=O)Cn4cnc5cccnc54)CC3)sc2Br)cc(C2CC2)c1.

What is the InChIKey of 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is HEKQIAMBSIWIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN5OS.C26H35BrN2O2S/c1-29(2,3)22-14-20(18-6-7-18)13-21(15-22)25-26(30)37-28(33-25)19-8-11-34(12-9-19)24(36)16-35-17-32-23-5-4-10-31-27(23)35;1-25(2,3)20-14-18(16-7-8-16)13-19(15-20)21-22(27)32-23(28-21)17-9-11-29(12-10-17)24(30)31-26(4,5)6/h4-5,10,13-15,17-19H,6-9,11-12,16H2,1-3H3;13-17H,7-12H2,1-6H3.

What are the key properties of 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?

1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 1098.13 g/mol, XLogP of 14.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158454674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).