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

C27H32N4O4S — CID 44586125

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C27H32N4O4S/c1-34-23-10-4-3-9-22(23)31-16-14-30(15-17-31)19-20(32)18-29-26(33)21-8-7-13-28-27(21)36-25-12-6-5-11-24(25)35-2/h3-13,20,32H,14-19H2,1-2H3,(H,29,33)
InChIKeyYJHCPCWXICEHSN-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.16
Rot. Bonds10

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

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586125) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586125
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C27H32N4O4S/c1-34-23-10-4-3-9-22(23)31-16-14-30(15-17-31)19-20(32)18-29-26(33)21-8-7-13-28-27(21)36-25-12-6-5-11-24(25)35-2/h3-13,20,32H,14-19H2,1-2H3,(H,29,33)
InChIKeyYJHCPCWXICEHSN-UHFFFAOYSA-N
XLogP3.16
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide (CID 44586125) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide is COc1ccccc1Sc1ncccc1C(=O)NCC(O)CN1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is YJHCPCWXICEHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-34-23-10-4-3-9-22(23)31-16-14-30(15-17-31)19-20(32)18-29-26(33)21-8-7-13-28-27(21)36-25-12-6-5-11-24(25)35-2/h3-13,20,32H,14-19H2,1-2H3,(H,29,33).
What are the key properties of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).