N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide

C20H23N3O2S — CID 84557109

IUPACN-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
SMILESCN1CCN(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C20H23N3O2S/c1-22-10-12-23(13-11-22)21-20(25)17-8-5-9-18(14-17)26-15-19(24)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,21,25)
InChIKeyUQRYUJMSUCAOCU-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.55
Rot. Bonds6

About N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide

N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide (PubChem CID 84557109) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
PubChem CID84557109
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide
SMILESCN1CCN(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C20H23N3O2S/c1-22-10-12-23(13-11-22)21-20(25)17-8-5-9-18(14-17)26-15-19(24)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,21,25)
InChIKeyUQRYUJMSUCAOCU-UHFFFAOYSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
3-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 872229
2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
CID 84557002
N-(2-ethylphenyl)-3-phenacylsulfanylbenzamide
CID 84552506
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
CID 83023034
N-(5-methyl-1,2-oxazol-3-yl)-3-phenacylsulfanylbenzamide
CID 84552661
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-phenacylsulfanylbenzamide
CID 84557110
N-(2-methyl-4-pyridinyl)-3-phenacylsulfanylbenzamide
CID 84552750
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate
CID 84558230

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide?
The IUPAC name of N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide (CID 84557109) is N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide is CN1CCN(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide?
The InChIKey is UQRYUJMSUCAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-22-10-12-23(13-11-22)21-20(25)17-8-5-9-18(14-17)26-15-19(24)16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,21,25).
What are the key properties of N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide?
N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-3-phenacylsulfanylbenzamide is sourced from PubChem (CID 84557109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).