2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

C27H30Cl2N4O3S — CID 44586099

IUPAC2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O3S/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyVLEWDFGPNUUAHC-UHFFFAOYSA-N
MW561.54 g/mol
LogP4.85
Rot. Bonds10

About 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 44586099) has the molecular formula C27H30Cl2N4O3S and a molecular weight of 561.54 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID44586099
Molecular FormulaC27H30Cl2N4O3S
Molecular Weight561.54 g/mol
Exact Mass560.14
IUPAC Name2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H30Cl2N4O3S/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35)
InChIKeyVLEWDFGPNUUAHC-UHFFFAOYSA-N
XLogP4.85
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 9850267
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586089
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586090
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586103
2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586104
2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586106
2-(3,4-dichlorophenoxy)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586107
2-(3,4-dichlorophenoxy)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586108
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586109
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586110
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586121

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (CID 44586099) is 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is VLEWDFGPNUUAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3S/c1-2-36-25-8-4-3-7-24(25)33-14-12-32(13-15-33)18-19(34)17-31-26(35)21-6-5-11-30-27(21)37-20-9-10-22(28)23(29)16-20/h3-11,16,19,34H,2,12-15,17-18H2,1H3,(H,31,35).
What are the key properties of 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 561.54 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).