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

C23H35N5O2S — CID 78849076

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

3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 78849076) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• PubChem CID: 78849076
• Molecular Formula: C23H35N5O2S
• Molecular Weight: 445.63 g/mol
• Exact Mass: 445.25
• IUPAC Name: 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• SMILES: CCC(C)NC(=O)CN1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
• InChI: InChI=1S/C23H35N5O2S/c1-4-17(3)25-22(30)15-28-11-9-27(10-12-28)8-7-21(29)26-23-19(14-24)18-6-5-16(2)13-20(18)31-23/h16-17H,4-13,15H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: NRQKYDFALPBNCI-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.63
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 78849076) is 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

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

The canonical SMILES for 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is CCC(C)NC(=O)CN1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1.

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

The InChIKey is NRQKYDFALPBNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-4-17(3)25-22(30)15-28-11-9-27(10-12-28)8-7-21(29)26-23-19(14-24)18-6-5-16(2)13-20(18)31-23/h16-17H,4-13,15H2,1-3H3,(H,25,30)(H,26,29).

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

3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 445.63 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 78849076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).