2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

C21H26ClN3OS — CID 38448922

IUPAC2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26ClN3OS/c1-27-18-8-9-20(22)19(16-18)21(26)23-10-5-11-24-12-14-25(15-13-24)17-6-3-2-4-7-17/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,26)
InChIKeyCJYBQHJRFCMAFK-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.00
Rot. Bonds7

About 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 38448922) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID38448922
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26ClN3OS/c1-27-18-8-9-20(22)19(16-18)21(26)23-10-5-11-24-12-14-25(15-13-24)17-6-3-2-4-7-17/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,26)
InChIKeyCJYBQHJRFCMAFK-UHFFFAOYSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466
2,4-dichloro-5-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33136012
2,3-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448999
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
CID 42957275
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
5-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 38449040
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 38448922) is 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is CSc1ccc(Cl)c(C(=O)NCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is CJYBQHJRFCMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-27-18-8-9-20(22)19(16-18)21(26)23-10-5-11-24-12-14-25(15-13-24)17-6-3-2-4-7-17/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,26).
What are the key properties of 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 403.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 38448922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).