3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile

C25H27ClN6O4S2 — CID 22710533

About 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile

3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile (PubChem CID 22710533) has the molecular formula C25H27ClN6O4S2 and a molecular weight of 575.12 g/mol. Its IUPAC name is 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
• PubChem CID: 22710533
• Molecular Formula: C25H27ClN6O4S2
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.12
• IUPAC Name: 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile
• SMILES: CC(=O)c1c(S(=O)(=O)N2CCN(C(=O)c3nc4c(s3)CNC(C)C4)C(CCC#N)C2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C25H27ClN6O4S2/c1-14-10-20-21(12-28-14)37-23(29-20)25(34)32-9-8-31(13-17(32)4-3-7-27)38(35,36)24-22(15(2)33)18-11-16(26)5-6-19(18)30-24/h5-6,11,14,17,28,30H,3-4,8-10,12-13H2,1-2H3
• InChIKey: PFPYHZLCRKMHEB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 139.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?

The IUPAC name of 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile (CID 22710533) is 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile.

What is the SMILES notation for 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?

The canonical SMILES for 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile is CC(=O)c1c(S(=O)(=O)N2CCN(C(=O)c3nc4c(s3)CNC(C)C4)C(CCC#N)C2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?

The InChIKey is PFPYHZLCRKMHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4S2/c1-14-10-20-21(12-28-14)37-23(29-20)25(34)32-9-8-31(13-17(32)4-3-7-27)38(35,36)24-22(15(2)33)18-11-16(26)5-6-19(18)30-24/h5-6,11,14,17,28,30H,3-4,8-10,12-13H2,1-2H3.

What are the key properties of 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile?

3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile has a molecular weight of 575.12 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-acetyl-5-chloro-1H-indol-2-yl)sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]propanenitrile is sourced from PubChem (CID 22710533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).