N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide

C27H32N4O4S — CID 139694470

IUPACN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(C)S(=O)c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20(21-5-8-24(35-2)9-6-21)36(34)26-18-23(31-14-12-30(13-15-31)16-17-32)7-10-25(26)29-27(33)22-4-3-11-28-19-22/h3-11,18-20,32H,12-17H2,1-2H3,(H,29,33)
InChIKeyFTODNKNYSXFOCM-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.33
Rot. Bonds9

About N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide

N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide (PubChem CID 139694470) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide
PubChem CID139694470
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(C)S(=O)c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2cccnc2)cc1
InChIInChI=1S/C27H32N4O4S/c1-20(21-5-8-24(35-2)9-6-21)36(34)26-18-23(31-14-12-30(13-15-31)16-17-32)7-10-25(26)29-27(33)22-4-3-11-28-19-22/h3-11,18-20,32H,12-17H2,1-2H3,(H,29,33)
InChIKeyFTODNKNYSXFOCM-UHFFFAOYSA-N
XLogP3.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 113031155
N-[2-[[2-(dimethylamino)phenyl]methylsulfinyl]-4-pyrrolidin-1-ylphenyl]pyridine-3-carboxamide
CID 139694449
N-[2-benzhydrylsulfanyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 139694454
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-3-carboxamide
CID 92666009
N-(5-methoxy-2-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 6473397
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
CID 134154521
5-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 109223246
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-pyridin-3-ylacetamide
CID 113097945
3-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 3240145
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide (CID 139694470) is N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide is COc1ccc(C(C)S(=O)c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide?
The InChIKey is FTODNKNYSXFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20(21-5-8-24(35-2)9-6-21)36(34)26-18-23(31-14-12-30(13-15-31)16-17-32)7-10-25(26)29-27(33)22-4-3-11-28-19-22/h3-11,18-20,32H,12-17H2,1-2H3,(H,29,33).
What are the key properties of N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide?
N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[1-(4-methoxyphenyl)ethylsulfinyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139694470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).