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

C26H29ClN4O3S — CID 44586103

IUPAC2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-34-24-7-3-2-6-23(24)31-15-13-30(14-16-31)18-20(32)17-29-25(33)22-5-4-12-28-26(22)35-21-10-8-19(27)9-11-21/h2-12,20,32H,13-18H2,1H3,(H,29,33)
InChIKeyBJUFUOFWLFOQRP-UHFFFAOYSA-N
MW513.06 g/mol
LogP3.81
Rot. Bonds9

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

2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586103) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586103
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H29ClN4O3S/c1-34-24-7-3-2-6-23(24)31-15-13-30(14-16-31)18-20(32)17-29-25(33)22-5-4-12-28-26(22)35-21-10-8-19(27)9-11-21/h2-12,20,32H,13-18H2,1H3,(H,29,33)
InChIKeyBJUFUOFWLFOQRP-UHFFFAOYSA-N
XLogP3.81
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.06
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586103) is 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is BJUFUOFWLFOQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-34-24-7-3-2-6-23(24)31-15-13-30(14-16-31)18-20(32)17-29-25(33)22-5-4-12-28-26(22)35-21-10-8-19(27)9-11-21/h2-12,20,32H,13-18H2,1H3,(H,29,33).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 513.06 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).