N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

C24H27N3OS2 — CID 47072037

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3ccccc3SCc3cccs3)c2)CC1
InChIInChI=1S/C24H27N3OS2/c1-26-11-13-27(14-12-26)17-19-6-4-7-20(16-19)25-24(28)22-9-2-3-10-23(22)30-18-21-8-5-15-29-21/h2-10,15-16H,11-14,17-18H2,1H3,(H,25,28)
InChIKeyXYECBARWLUTIGW-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.04
Rot. Bonds7

About N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 47072037) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID47072037
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESCN1CCN(Cc2cccc(NC(=O)c3ccccc3SCc3cccs3)c2)CC1
InChIInChI=1S/C24H27N3OS2/c1-26-11-13-27(14-12-26)17-19-6-4-7-20(16-19)25-24(28)22-9-2-3-10-23(22)30-18-21-8-5-15-29-21/h2-10,15-16H,11-14,17-18H2,1H3,(H,25,28)
InChIKeyXYECBARWLUTIGW-UHFFFAOYSA-N
XLogP5.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 24513660
N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 167895154
N-(3-nitrophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 26719369
N-(4-pyrrolidin-1-ylphenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18205229
methyl N-[4-[[2-(thiophen-2-ylmethylsulfanyl)benzoyl]amino]phenyl]carbamate
CID 55804766
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
4-bromo-2-fluoro-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60579919
N-(3-chloro-4-cyanophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9456173
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 34250678
N-(2-phenylethyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18283562
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;trihydrochloride
CID 120801639

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 47072037) is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is CN1CCN(Cc2cccc(NC(=O)c3ccccc3SCc3cccs3)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is XYECBARWLUTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-26-11-13-27(14-12-26)17-19-6-4-7-20(16-19)25-24(28)22-9-2-3-10-23(22)30-18-21-8-5-15-29-21/h2-10,15-16H,11-14,17-18H2,1H3,(H,25,28).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 437.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 47072037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).