5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide

C21H27N5O3S — CID 175634466

About 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide

5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 175634466) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 175634466
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2Cc2ccc(C(N)=O)s2)cnc1N
• InChI: InChI=1S/C21H27N5O3S/c1-3-13-8-14(10-24-18(13)22)25-20(28)21(29)26-11-12(2)4-5-15(26)9-16-6-7-17(30-16)19(23)27/h6-8,10,12,15H,3-5,9,11H2,1-2H3,(H2,22,24)(H2,23,27)(H,25,28)/t12-,15?/m0/s1
• InChIKey: HLRAOPFQZHIICN-SFVWDYPZSA-N
• XLogP: 2.19
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide (CID 175634466) is 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2Cc2ccc(C(N)=O)s2)cnc1N.

What is the InChIKey of 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is HLRAOPFQZHIICN-SFVWDYPZSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-3-13-8-14(10-24-18(13)22)25-20(28)21(29)26-11-12(2)4-5-15(26)9-16-6-7-17(30-16)19(23)27/h6-8,10,12,15H,3-5,9,11H2,1-2H3,(H2,22,24)(H2,23,27)(H,25,28)/t12-,15?/m0/s1.

What are the key properties of 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide?

5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5S)-1-[2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 175634466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).