N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

C27H33N3OS2 — CID 34250678

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3ccccc3SCc3cccs3)CC2)c1
InChIInChI=1S/C27H33N3OS2/c1-22-8-6-9-23(20-22)30-17-15-29(16-18-30)14-5-4-13-28-27(31)25-11-2-3-12-26(25)33-21-24-10-7-19-32-24/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,28,31)
InChIKeyHXCLVCCWJNBPTN-UHFFFAOYSA-N
MW479.72 g/mol
LogP5.68
Rot. Bonds10

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 34250678) has the molecular formula C27H33N3OS2 and a molecular weight of 479.72 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID34250678
Molecular FormulaC27H33N3OS2
Molecular Weight479.72 g/mol
Exact Mass479.21
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3ccccc3SCc3cccs3)CC2)c1
InChIInChI=1S/C27H33N3OS2/c1-22-8-6-9-23(20-22)30-17-15-29(16-18-30)14-5-4-13-28-27(31)25-11-2-3-12-26(25)33-21-24-10-7-19-32-24/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,28,31)
InChIKeyHXCLVCCWJNBPTN-UHFFFAOYSA-N
XLogP5.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-chloro-N-[1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopropan-2-yl]benzamide
CID 55652300
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-methyl-N-[4-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopentan-2-yl]benzamide
CID 55624203
2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 46402931
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513204
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119506712
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78861956
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 34250678) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3SCc3cccs3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is HXCLVCCWJNBPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS2/c1-22-8-6-9-23(20-22)30-17-15-29(16-18-30)14-5-4-13-28-27(31)25-11-2-3-12-26(25)33-21-24-10-7-19-32-24/h2-3,6-12,19-20H,4-5,13-18,21H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 479.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 34250678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).