N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide

C22H27N5O3S — CID 56525240

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide (PubChem CID 56525240) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide
• PubChem CID: 56525240
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide
• SMILES: Cc1cc(C(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)CC2)on1
• InChI: InChI=1S/C22H27N5O3S/c1-14-3-4-16-17(13-23)21(31-19(16)11-14)24-20(28)5-6-26-7-9-27(10-8-26)22(29)18-12-15(2)25-30-18/h12,14H,3-11H2,1-2H3,(H,24,28)
• InChIKey: NLLZHQLFUHRPIM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide (CID 56525240) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide.

What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide?

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide is Cc1cc(C(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)CC2)on1.

What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide?

The InChIKey is NLLZHQLFUHRPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-3-4-16-17(13-23)21(31-19(16)11-14)24-20(28)5-6-26-7-9-27(10-8-26)22(29)18-12-15(2)25-30-18/h12,14H,3-11H2,1-2H3,(H,24,28).

What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide?

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 441.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 56525240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).