4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide

C20H29N5O2S — CID 78830220

About 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide

4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 78830220) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
• PubChem CID: 78830220
• Molecular Formula: C20H29N5O2S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.20
• IUPAC Name: 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
• InChI: InChI=1S/C20H29N5O2S/c1-3-22-20(27)25-10-8-24(9-11-25)7-6-18(26)23-19-16(13-21)15-5-4-14(2)12-17(15)28-19/h14H,3-12H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: GPJOJJOGTNUXFS-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide?

The IUPAC name of 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide (CID 78830220) is 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1.

What is the InChIKey of 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide?

The InChIKey is GPJOJJOGTNUXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-22-20(27)25-10-8-24(9-11-25)7-6-18(26)23-19-16(13-21)15-5-4-14(2)12-17(15)28-19/h14H,3-12H2,1-2H3,(H,22,27)(H,23,26).

What are the key properties of 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide?

4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 78830220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).