N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide

C28H34N4O3S — CID 44586100

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C28H34N4O3S/c1-21(2)35-26-13-7-6-12-25(26)32-17-15-31(16-18-32)20-22(33)19-30-27(34)24-11-8-14-29-28(24)36-23-9-4-3-5-10-23/h3-14,21-22,33H,15-20H2,1-2H3,(H,30,34)
InChIKeyPCYHTKXWAXOVSV-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.93
Rot. Bonds10

About N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 44586100) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID44586100
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C28H34N4O3S/c1-21(2)35-26-13-7-6-12-25(26)32-17-15-31(16-18-32)20-22(33)19-30-27(34)24-11-8-14-29-28(24)36-23-9-4-3-5-10-23/h3-14,21-22,33H,15-20H2,1-2H3,(H,30,34)
InChIKeyPCYHTKXWAXOVSV-UHFFFAOYSA-N
XLogP3.93
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 15523797
N-[(2R)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 101064384
2-[3-(dimethylamino)anilino]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586119
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 44586183
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 44586135
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 10792898
2-(3-fluorophenyl)-N-[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10507089
1-azido-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-ol
CID 10781910
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 34672602
2-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]pyridine-3-carboxamide
CID 6975832

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide (CID 44586100) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is PCYHTKXWAXOVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-21(2)35-26-13-7-6-12-25(26)32-17-15-31(16-18-32)20-22(33)19-30-27(34)24-11-8-14-29-28(24)36-23-9-4-3-5-10-23/h3-14,21-22,33H,15-20H2,1-2H3,(H,30,34).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).