1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C21H25N5O2S — CID 56551616

About 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 56551616) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• PubChem CID: 56551616
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• SMILES: CCCc1c(C(=O)N2CCN(c3nc4cccnc4s3)CC2)[nH]c(C)c1C(C)=O
• InChI: InChI=1S/C21H25N5O2S/c1-4-6-15-17(14(3)27)13(2)23-18(15)20(28)25-9-11-26(12-10-25)21-24-16-7-5-8-22-19(16)29-21/h5,7-8,23H,4,6,9-12H2,1-3H3
• InChIKey: QFYLLIPUGZWJAB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 56551616) is 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCN(c3nc4cccnc4s3)CC2)[nH]c(C)c1C(C)=O.

What is the InChIKey of 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The InChIKey is QFYLLIPUGZWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-4-6-15-17(14(3)27)13(2)23-18(15)20(28)25-9-11-26(12-10-25)21-24-16-7-5-8-22-19(16)29-21/h5,7-8,23H,4,6,9-12H2,1-3H3.

What are the key properties of 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-propyl-5-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 56551616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).