[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

C26H29N3O3S — CID 55686756

IUPAC[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)c1
InChIInChI=1S/C26H29N3O3S/c1-31-23-7-10-25(32-2)22(16-23)18-28-12-14-29(15-13-28)26(30)21-5-8-24(9-6-21)33-19-20-4-3-11-27-17-20/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyBDDRZCHRRASHBN-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.35
Rot. Bonds8

About [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone (PubChem CID 55686756) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
PubChem CID55686756
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)c1
InChIInChI=1S/C26H29N3O3S/c1-31-23-7-10-25(32-2)22(16-23)18-28-12-14-29(15-13-28)26(30)21-5-8-24(9-6-21)33-19-20-4-3-11-27-17-20/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyBDDRZCHRRASHBN-UHFFFAOYSA-N
XLogP4.35
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 1002532
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55691441
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
CID 55670291
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
oxalic acid;pyridin-3-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366212
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone (CID 55686756) is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone is COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)c1.
What is the InChIKey of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is BDDRZCHRRASHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-31-23-7-10-25(32-2)22(16-23)18-28-12-14-29(15-13-28)26(30)21-5-8-24(9-6-21)33-19-20-4-3-11-27-17-20/h3-11,16-17H,12-15,18-19H2,1-2H3.
What are the key properties of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 463.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55686756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).