2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide

C28H38N6OS — CID 166077261

About 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide

2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide (PubChem CID 166077261) has the molecular formula C28H38N6OS and a molecular weight of 506.72 g/mol. Its IUPAC name is 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide
• PubChem CID: 166077261
• Molecular Formula: C28H38N6OS
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide
• SMILES: CCCC1CN(CC(N)=O)CC[C@@H]1c1sc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2c1C
• InChI: InChI=1S/C28H38N6OS/c1-7-8-19-11-33(13-22(29)35)10-9-20(19)26-18(6)24-23(15(2)3)25(32-28(24)36-26)21-12-34-27(30-14-31-34)17(5)16(21)4/h12,14-15,19-20,32H,7-11,13H2,1-6H3,(H2,29,35)/t19?,20-/m0/s1
• InChIKey: ROFLQLWYGUXGIC-ANYOKISRSA-N
• XLogP: 5.68
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide?

The IUPAC name of 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide (CID 166077261) is 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide is CCCC1CN(CC(N)=O)CC[C@@H]1c1sc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2c1C.

What is the InChIKey of 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide?

The InChIKey is ROFLQLWYGUXGIC-ANYOKISRSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-7-8-19-11-33(13-22(29)35)10-9-20(19)26-18(6)24-23(15(2)3)25(32-28(24)36-26)21-12-34-27(30-14-31-34)17(5)16(21)4/h12,14-15,19-20,32H,7-11,13H2,1-6H3,(H2,29,35)/t19?,20-/m0/s1.

What are the key properties of 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide?

2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide has a molecular weight of 506.72 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-3-propylpiperidin-1-yl]acetamide is sourced from PubChem (CID 166077261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).