[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C19H23N3OS — CID 86915311

IUPAC[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-24-15-16-4-6-18(7-5-16)19(23)22-11-9-21(10-12-22)14-17-3-2-8-20-13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyODFIPGZKHDOOMB-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.90
Rot. Bonds5

About [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 86915311) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID86915311
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-24-15-16-4-6-18(7-5-16)19(23)22-11-9-21(10-12-22)14-17-3-2-8-20-13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyODFIPGZKHDOOMB-UHFFFAOYSA-N
XLogP2.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55790458
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
[4-[(3-chlorophenoxy)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572749
5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 112834519
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254824

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 86915311) is [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is CSCc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ODFIPGZKHDOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-24-15-16-4-6-18(7-5-16)19(23)22-11-9-21(10-12-22)14-17-3-2-8-20-13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 341.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86915311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).