4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole

C25H29N5S — CID 40809026

About 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole

4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (PubChem CID 40809026) has the molecular formula C25H29N5S and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
• PubChem CID: 40809026
• Molecular Formula: C25H29N5S
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.21
• IUPAC Name: 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
• SMILES: Cc1cc(-c2csc(Cc3nnc4n3CCCCC4)n2)c(C)n1[C@H](C)c1ccccc1
• InChI: InChI=1S/C25H29N5S/c1-17-14-21(19(3)30(17)18(2)20-10-6-4-7-11-20)22-16-31-25(26-22)15-24-28-27-23-12-8-5-9-13-29(23)24/h4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1-3H3/t18-/m1/s1
• InChIKey: SQTRLROLBGHQGF-GOSISDBHSA-N
• XLogP: 5.75
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?

The IUPAC name of 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (CID 40809026) is 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

What is the SMILES notation for 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?

The canonical SMILES for 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is Cc1cc(-c2csc(Cc3nnc4n3CCCCC4)n2)c(C)n1[C@H](C)c1ccccc1.

What is the InChIKey of 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?

The InChIKey is SQTRLROLBGHQGF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5S/c1-17-14-21(19(3)30(17)18(2)20-10-6-4-7-11-20)22-16-31-25(26-22)15-24-28-27-23-12-8-5-9-13-29(23)24/h4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1-3H3/t18-/m1/s1.

What are the key properties of 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?

4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole has a molecular weight of 431.61 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 40809026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).