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

C27H32N4O3S — CID 44586149

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-2-34-25-13-7-6-12-24(25)31-17-15-30(16-18-31)20-21(32)19-29-26(33)23-11-8-14-28-27(23)35-22-9-4-3-5-10-22/h3-14,21,32H,2,15-20H2,1H3,(H,29,33)
InChIKeyIKWGTNDKHHLECD-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.54
Rot. Bonds10

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

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 44586149) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID44586149
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-2-34-25-13-7-6-12-24(25)31-17-15-30(16-18-31)20-21(32)19-29-26(33)23-11-8-14-28-27(23)35-22-9-4-3-5-10-22/h3-14,21,32H,2,15-20H2,1H3,(H,29,33)
InChIKeyIKWGTNDKHHLECD-UHFFFAOYSA-N
XLogP3.54
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide (CID 44586149) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is IKWGTNDKHHLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-2-34-25-13-7-6-12-24(25)31-17-15-30(16-18-31)20-21(32)19-29-26(33)23-11-8-14-28-27(23)35-22-9-4-3-5-10-22/h3-14,21,32H,2,15-20H2,1H3,(H,29,33).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).