N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide

C24H33N3S — CID 88680326

IUPACN-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(CCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C24H33N3S/c1-2-24(28)25-22-12-9-11-21(20-22)10-5-4-8-15-26-16-18-27(19-17-26)23-13-6-3-7-14-23/h3,6-7,9,11-14,20H,2,4-5,8,10,15-19H2,1H3,(H,25,28)
InChIKeyYYMYJCVUNRAQNH-UHFFFAOYSA-N
MW395.62 g/mol
LogP5.37
Rot. Bonds9

About N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide

N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide (PubChem CID 88680326) has the molecular formula C24H33N3S and a molecular weight of 395.62 g/mol. Its IUPAC name is N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
PubChem CID88680326
Molecular FormulaC24H33N3S
Molecular Weight395.62 g/mol
Exact Mass395.24
IUPAC NameN-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(CCCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C24H33N3S/c1-2-24(28)25-22-12-9-11-21(20-22)10-5-4-8-15-26-16-18-27(19-17-26)23-13-6-3-7-14-23/h3,6-7,9,11-14,20H,2,4-5,8,10,15-19H2,1H3,(H,25,28)
InChIKeyYYMYJCVUNRAQNH-UHFFFAOYSA-N
XLogP5.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 66561413
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
CID 57291702
4-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,2-diamine
CID 11001412
5-methyl-3-[5-(4-phenylpiperazin-1-yl)pentyl]-1,2-oxazole
CID 142390486
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
2-methoxy-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N-propylbenzenesulfonamide
CID 70458180

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide?
The IUPAC name of N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide (CID 88680326) is N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide.
What is the SMILES notation for N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide?
The canonical SMILES for N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide is CCC(=S)Nc1cccc(CCCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide?
The InChIKey is YYMYJCVUNRAQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3S/c1-2-24(28)25-22-12-9-11-21(20-22)10-5-4-8-15-26-16-18-27(19-17-26)23-13-6-3-7-14-23/h3,6-7,9,11-14,20H,2,4-5,8,10,15-19H2,1H3,(H,25,28).
What are the key properties of N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide?
N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide has a molecular weight of 395.62 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide is sourced from PubChem (CID 88680326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).