3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

C24H25N5O2S — CID 134800998

IUPAC3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)N3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C24H25N5O2S/c1-32-21-8-6-18(7-9-21)19-4-2-5-20(16-19)23(31)27-17-22(30)28-12-14-29(15-13-28)24-25-10-3-11-26-24/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeyYVRVXRALLSCZLX-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (PubChem CID 134800998) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
PubChem CID134800998
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
SMILESCSc1ccc(-c2cccc(C(=O)NCC(=O)N3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C24H25N5O2S/c1-32-21-8-6-18(7-9-21)19-4-2-5-20(16-19)23(31)27-17-22(30)28-12-14-29(15-13-28)24-25-10-3-11-26-24/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeyYVRVXRALLSCZLX-UHFFFAOYSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2431976
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
(2-Methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
N-[2-oxo-2-phenyl-1-(pyrimidin-2-ylamino)ethyl]benzamide
CID 2836123
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504
[4-(4-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950714
(4-Pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
[4-(4-Ethylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950791
[4-(2-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15951124
3-[4-(4-Pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 15951469

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (CID 134800998) is 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is CSc1ccc(-c2cccc(C(=O)NCC(=O)N3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is YVRVXRALLSCZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-32-21-8-6-18(7-9-21)19-4-2-5-20(16-19)23(31)27-17-22(30)28-12-14-29(15-13-28)24-25-10-3-11-26-24/h2-11,16H,12-15,17H2,1H3,(H,27,31).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 134800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).