5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C29H29N5OS — CID 30675291

About 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30675291) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30675291
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc([C@@H](c3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C29H29N5OS/c1-21-30-29-34(31-21)28(35)27(36-29)26(24-15-9-4-10-16-24)33-19-17-32(18-20-33)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25-26,35H,17-20H2,1H3/t26-/m1/s1
• InChIKey: XGUANDBDUCMMTB-AREMUKBSSA-N
• XLogP: 5.30
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30675291) is 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@@H](c3ccccc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1.

What is the InChIKey of 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is XGUANDBDUCMMTB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-21-30-29-34(31-21)28(35)27(36-29)26(24-15-9-4-10-16-24)33-19-17-32(18-20-33)25(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25-26,35H,17-20H2,1H3/t26-/m1/s1.

What are the key properties of 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 495.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30675291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).