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

C27H32N4O4S — CID 44586184

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-34-21-9-11-22(12-10-21)36-27-23(6-5-13-28-27)26(33)29-18-20(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)35-2/h3-13,20,32H,14-19H2,1-2H3,(H,29,33)
InChIKeyKURBERWNKRGZFU-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.16
Rot. Bonds10

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

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide (PubChem CID 44586184) 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-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
PubChem CID44586184
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C27H32N4O4S/c1-34-21-9-11-22(12-10-21)36-27-23(6-5-13-28-27)26(33)29-18-20(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)35-2/h3-13,20,32H,14-19H2,1-2H3,(H,29,33)
InChIKeyKURBERWNKRGZFU-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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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
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10524875
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-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-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586101

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide (CID 44586184) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide is COc1ccc(Sc2ncccc2C(=O)NCC(O)CN2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is KURBERWNKRGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-34-21-9-11-22(12-10-21)36-27-23(6-5-13-28-27)26(33)29-18-20(32)19-30-14-16-31(17-15-30)24-7-3-4-8-25(24)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-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-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-(4-methoxyphenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).