tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate

C34H40N8O3S — CID 58095063

About tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 58095063) has the molecular formula C34H40N8O3S and a molecular weight of 640.81 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 58095063
• Molecular Formula: C34H40N8O3S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.29
• IUPAC Name: tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate
• SMILES: Cc1nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
• InChI: InChI=1S/C34H40N8O3S/c1-23-29(41-21-24(13-14-26(41)36-23)20-39-15-17-40(18-16-39)33(43)45-34(2,3)4)32-37-28(25-10-6-5-7-11-25)30(46-32)31-35-22-42(38-31)27-12-8-9-19-44-27/h5-7,10-11,13-14,21-22,27H,8-9,12,15-20H2,1-4H3
• InChIKey: IBNBBQSHQKDHOA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 102.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate (CID 58095063) is tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate is Cc1nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.

What is the InChIKey of tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?

The InChIKey is IBNBBQSHQKDHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3S/c1-23-29(41-21-24(13-14-26(41)36-23)20-39-15-17-40(18-16-39)33(43)45-34(2,3)4)32-37-28(25-10-6-5-7-11-25)30(46-32)31-35-22-42(38-31)27-12-8-9-19-44-27/h5-7,10-11,13-14,21-22,27H,8-9,12,15-20H2,1-4H3.

What are the key properties of tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 58095063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).