4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile

C23H21N5OS — CID 112789369

IUPAC4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H21N5OS/c24-16-18-6-8-19(9-7-18)17-30-21-5-2-1-4-20(21)22(29)27-12-14-28(15-13-27)23-25-10-3-11-26-23/h1-11H,12-15,17H2
InChIKeyFANSMGXCMMZVHZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.60
Rot. Bonds5

About 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile

4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile (PubChem CID 112789369) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
PubChem CID112789369
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H21N5OS/c24-16-18-6-8-19(9-7-18)17-30-21-5-2-1-4-20(21)22(29)27-12-14-28(15-13-27)23-25-10-3-11-26-23/h1-11H,12-15,17H2
InChIKeyFANSMGXCMMZVHZ-UHFFFAOYSA-N
XLogP3.60
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile
CID 112759899
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
4-[[4-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 55525037
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 24628279
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile (CID 112789369) is 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile?
The InChIKey is FANSMGXCMMZVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c24-16-18-6-8-19(9-7-18)17-30-21-5-2-1-4-20(21)22(29)27-12-14-28(15-13-27)23-25-10-3-11-26-23/h1-11H,12-15,17H2.
What are the key properties of 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile?
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 112789369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).