N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide

C22H33N5O2S — CID 78831082

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide (PubChem CID 78831082) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
• PubChem CID: 78831082
• Molecular Formula: C22H33N5O2S
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.24
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
• SMILES: CC1CCc2c(sc(NC(=O)CCN3CCN(CC(=O)NC(C)C)CC3)c2C#N)C1
• InChI: InChI=1S/C22H33N5O2S/c1-15(2)24-21(29)14-27-10-8-26(9-11-27)7-6-20(28)25-22-18(13-23)17-5-4-16(3)12-19(17)30-22/h15-16H,4-12,14H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: GQBLDGFIKHRJQA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide (CID 78831082) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]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-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide?

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide is CC1CCc2c(sc(NC(=O)CCN3CCN(CC(=O)NC(C)C)CC3)c2C#N)C1.

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

The InChIKey is GQBLDGFIKHRJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-15(2)24-21(29)14-27-10-8-26(9-11-27)7-6-20(28)25-22-18(13-23)17-5-4-16(3)12-19(17)30-22/h15-16H,4-12,14H2,1-3H3,(H,24,29)(H,25,28).

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide has a molecular weight of 431.61 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 78831082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).