2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C20H25N3OS — CID 53285947

IUPAC2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)21-16-8-10-17(11-9-16)23-14-12-22(2)13-15-23/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeyFVUWAPGJKLVHJH-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.80
Rot. Bonds5

About 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 53285947) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID53285947
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCCSc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)21-16-8-10-17(11-9-16)23-14-12-22(2)13-15-23/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeyFVUWAPGJKLVHJH-UHFFFAOYSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-propan-2-yloxybenzamide
CID 50946132
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
2-(difluoromethoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 30857280
2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 26289649
N-[4-(dimethylamino)phenyl]-2-ethylsulfanylbenzamide
CID 4631711
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
N-(4-morpholin-4-ylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 5206302
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
N-(3-chloro-4-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631406
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpentanamide
CID 39911400
1-ethyl-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-phenylurea
CID 108991540

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 53285947) is 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CCSc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is FVUWAPGJKLVHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-25-19-7-5-4-6-18(19)20(24)21-16-8-10-17(11-9-16)23-14-12-22(2)13-15-23/h4-11H,3,12-15H2,1-2H3,(H,21,24).
What are the key properties of 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 355.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 53285947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).