2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H35N5O3S — CID 44586169

About 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586169) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• PubChem CID: 44586169
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
• SMILES: COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(N(C)C)c2)CC1
• InChI: InChI=1S/C28H35N5O3S/c1-31(2)21-8-6-9-23(18-21)37-28-24(10-7-13-29-28)27(35)30-19-22(34)20-32-14-16-33(17-15-32)25-11-4-5-12-26(25)36-3/h4-13,18,22,34H,14-17,19-20H2,1-3H3,(H,30,35)
• InChIKey: XCISKIZFGMYESY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The IUPAC name of 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586169) is 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(N(C)C)c2)CC1.

What is the InChIKey of 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

The InChIKey is XCISKIZFGMYESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-31(2)21-8-6-9-23(18-21)37-28-24(10-7-13-29-28)27(35)30-19-22(34)20-32-14-16-33(17-15-32)25-11-4-5-12-26(25)36-3/h4-13,18,22,34H,14-17,19-20H2,1-3H3,(H,30,35).

What are the key properties of 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?

2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)phenyl]sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).