2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide

C22H28ClN3OS — CID 42957275

IUPAC2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCN2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C22H28ClN3OS/c1-25-13-14-26(21(16-25)17-7-4-3-5-8-17)12-6-11-24-22(27)19-15-18(28-2)9-10-20(19)23/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyOVTRDPWFOIPCMU-UHFFFAOYSA-N
MW418.01 g/mol
LogP4.17
Rot. Bonds7

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

2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide (PubChem CID 42957275) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
PubChem CID42957275
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC Name2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCN2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C22H28ClN3OS/c1-25-13-14-26(21(16-25)17-7-4-3-5-8-17)12-6-11-24-22(27)19-15-18(28-2)9-10-20(19)23/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27)
InChIKeyOVTRDPWFOIPCMU-UHFFFAOYSA-N
XLogP4.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide (CID 42957275) is 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCCCN2CCN(C)CC2c2ccccc2)c1.
What is the InChIKey of 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide?
The InChIKey is OVTRDPWFOIPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3OS/c1-25-13-14-26(21(16-25)17-7-4-3-5-8-17)12-6-11-24-22(27)19-15-18(28-2)9-10-20(19)23/h3-5,7-10,15,21H,6,11-14,16H2,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide?
2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide has a molecular weight of 418.01 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 42957275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).