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

C29H36N4O3S — CID 44586122

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O3S/c1-21(2)36-26-12-6-5-11-25(26)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-27-13-7-4-9-22(27)3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyKXOSNWXSAJZVDJ-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.24
Rot. Bonds10

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

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586122) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586122
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C29H36N4O3S/c1-21(2)36-26-12-6-5-11-25(26)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-27-13-7-4-9-22(27)3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35)
InChIKeyKXOSNWXSAJZVDJ-UHFFFAOYSA-N
XLogP4.24
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 9958323
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586087
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586099
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
2-anilino-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586102

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide (CID 44586122) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide is Cc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC(C)C)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is KXOSNWXSAJZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-21(2)36-26-12-6-5-11-25(26)33-17-15-32(16-18-33)20-23(34)19-31-28(35)24-10-8-14-30-29(24)37-27-13-7-4-9-22(27)3/h4-14,21,23,34H,15-20H2,1-3H3,(H,31,35).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 4.24, 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-(2-methylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).