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

C27H31ClN4O3S — CID 44586104

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O3S/c1-2-35-25-8-4-3-7-24(25)32-16-14-31(15-17-32)19-21(33)18-30-26(34)23-6-5-13-29-27(23)36-22-11-9-20(28)10-12-22/h3-13,21,33H,2,14-19H2,1H3,(H,30,34)
InChIKeyKHFHYDTYDGINAZ-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.20
Rot. Bonds10

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

2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 44586104) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID44586104
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O3S/c1-2-35-25-8-4-3-7-24(25)32-16-14-31(15-17-32)19-21(33)18-30-26(34)23-6-5-13-29-27(23)36-22-11-9-20(28)10-12-22/h3-13,21,33H,2,14-19H2,1H3,(H,30,34)
InChIKeyKHFHYDTYDGINAZ-UHFFFAOYSA-N
XLogP4.20
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.20
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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (CID 44586104) is 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is KHFHYDTYDGINAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-2-35-25-8-4-3-7-24(25)32-16-14-31(15-17-32)19-21(33)18-30-26(34)23-6-5-13-29-27(23)36-22-11-9-20(28)10-12-22/h3-13,21,33H,2,14-19H2,1H3,(H,30,34).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 4.20, 10 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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).