N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide

C28H34N4O4S — CID 44586126

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2OC)CC1
InChIInChI=1S/C28H34N4O4S/c1-3-36-24-11-5-4-10-23(24)32-17-15-31(16-18-32)20-21(33)19-30-27(34)22-9-8-14-29-28(22)37-26-13-7-6-12-25(26)35-2/h4-14,21,33H,3,15-20H2,1-2H3,(H,30,34)
InChIKeyYGGUOFILBDFNBU-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.55
Rot. Bonds11

About N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586126) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586126
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2OC)CC1
InChIInChI=1S/C28H34N4O4S/c1-3-36-24-11-5-4-10-23(24)32-17-15-31(16-18-32)20-21(33)19-30-27(34)22-9-8-14-29-28(22)37-26-13-7-6-12-25(26)35-2/h4-14,21,33H,3,15-20H2,1-2H3,(H,30,34)
InChIKeyYGGUOFILBDFNBU-UHFFFAOYSA-N
XLogP3.55
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide (CID 44586126) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2OC)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is YGGUOFILBDFNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-3-36-24-11-5-4-10-23(24)32-17-15-31(16-18-32)20-21(33)19-30-27(34)22-9-8-14-29-28(22)37-26-13-7-6-12-25(26)35-2/h4-14,21,33H,3,15-20H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).