3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide

C24H35ClN7O3S+ — CID 144787424

About 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide (PubChem CID 144787424) has the molecular formula C24H35ClN7O3S+ and a molecular weight of 537.11 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide
• PubChem CID: 144787424
• Molecular Formula: C24H35ClN7O3S+
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide
• SMILES: CSCCNC(=O)COc1ccc(CCC[NH+]2CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
• InChI: InChI=1S/C24H34ClN7O3S/c1-36-13-10-28-19(33)15-35-18-8-6-16(7-9-18)4-2-11-32-12-3-5-17(14-32)29-24(34)20-22(26)31-23(27)21(25)30-20/h6-9,17H,2-5,10-15H2,1H3,(H,28,33)(H,29,34)(H4,26,27,31)/p+1/t17-/m0/s1
• InChIKey: SFNGWNPDLGACFJ-KRWDZBQOSA-O
• XLogP: 0.56
• TPSA: 149.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide (CID 144787424) is 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide is CSCCNC(=O)COc1ccc(CCC[NH+]2CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide?

The InChIKey is SFNGWNPDLGACFJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H34ClN7O3S/c1-36-13-10-28-19(33)15-35-18-8-6-16(7-9-18)4-2-11-32-12-3-5-17(14-32)29-24(34)20-22(26)31-23(27)21(25)30-20/h6-9,17H,2-5,10-15H2,1H3,(H,28,33)(H,29,34)(H4,26,27,31)/p+1/t17-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide has a molecular weight of 537.11 g/mol, XLogP of 0.56, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 144787424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).