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

C27H32N4O3S — CID 44586109

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-20-9-11-22(12-10-20)35-27-23(6-5-13-28-27)26(33)29-18-21(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)34-2/h3-13,21,32H,14-19H2,1-2H3,(H,29,33)
InChIKeySMMXJIWWRIJJJI-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.46
Rot. Bonds9

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

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586109) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586109
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-20-9-11-22(12-10-20)35-27-23(6-5-13-28-27)26(33)29-18-21(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)34-2/h3-13,21,32H,14-19H2,1-2H3,(H,29,33)
InChIKeySMMXJIWWRIJJJI-UHFFFAOYSA-N
XLogP3.46
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide (CID 44586109) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is SMMXJIWWRIJJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-20-9-11-22(12-10-20)35-27-23(6-5-13-28-27)26(33)29-18-21(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)34-2/h3-13,21,32H,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-(4-methylphenyl)sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 3.46, 9 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-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).