4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide

C27H35N5O2S2 — CID 166052629

About 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide

4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide (PubChem CID 166052629) has the molecular formula C27H35N5O2S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide
• PubChem CID: 166052629
• Molecular Formula: C27H35N5O2S2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.22
• IUPAC Name: 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide
• SMILES: Cc1c(C2CCN(C3CCS(=O)(=O)CC3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12
• InChI: InChI=1S/C27H35N5O2S2/c1-16(2)22-23-18(4)25(19-5-9-31(10-6-19)21-7-11-36(33,34)12-8-21)35-27(23)30-24(22)20-13-17(3)26-28-15-29-32(26)14-20/h13-16,19,21,30H,5-12H2,1-4H3
• InChIKey: DSKUFEUQDFWASS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide?

The IUPAC name of 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide (CID 166052629) is 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide.

What is the SMILES notation for 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide?

The canonical SMILES for 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide is Cc1c(C2CCN(C3CCS(=O)(=O)CC3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12.

What is the InChIKey of 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide?

The InChIKey is DSKUFEUQDFWASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S2/c1-16(2)22-23-18(4)25(19-5-9-31(10-6-19)21-7-11-36(33,34)12-8-21)35-27(23)30-24(22)20-13-17(3)26-28-15-29-32(26)14-20/h13-16,19,21,30H,5-12H2,1-4H3.

What are the key properties of 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide?

4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide has a molecular weight of 525.74 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 166052629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).