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

C21H28N4O2S — CID 42224724

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cccnc3SC)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-27-18-8-6-17(7-9-18)25-15-13-24(14-16-25)12-4-11-22-20(26)19-5-3-10-23-21(19)28-2/h3,5-10H,4,11-16H2,1-2H3,(H,22,26)
InChIKeyBODVRSYRWBUBDS-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.75
Rot. Bonds8

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

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 42224724) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID42224724
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cccnc3SC)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-27-18-8-6-17(7-9-18)25-15-13-24(14-16-25)12-4-11-22-20(26)19-5-3-10-23-21(19)28-2/h3,5-10H,4,11-16H2,1-2H3,(H,22,26)
InChIKeyBODVRSYRWBUBDS-UHFFFAOYSA-N
XLogP2.75
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
3-amino-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 35412998
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39990130
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069744
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-methyl-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069827
2-(2,6-dimethylphenoxy)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
CID 31568257

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide (CID 42224724) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide is COc1ccc(N2CCN(CCCNC(=O)c3cccnc3SC)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is BODVRSYRWBUBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-27-18-8-6-17(7-9-18)25-15-13-24(14-16-25)12-4-11-22-20(26)19-5-3-10-23-21(19)28-2/h3,5-10H,4,11-16H2,1-2H3,(H,22,26).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 42224724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).