N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide

C23H29N3O2S — CID 3976196

IUPACN-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCCCCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29N3O2S/c1-2-3-9-23(28)26-16-14-25(15-17-26)20-12-10-19(11-13-20)24-22(27)18-29-21-7-5-4-6-8-21/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27)
InChIKeyPCRSRNHCLFWHSF-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.26
Rot. Bonds8

About N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide

N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide (PubChem CID 3976196) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
PubChem CID3976196
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCCCCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29N3O2S/c1-2-3-9-23(28)26-16-14-25(15-17-26)20-12-10-19(11-13-20)24-22(27)18-29-21-7-5-4-6-8-21/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27)
InChIKeyPCRSRNHCLFWHSF-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
CID 7356460
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
N-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-5-oxopentanamide
CID 7329126
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]pentanamide
CID 112984571
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 2969652
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide (CID 3976196) is N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide is CCCCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
The InChIKey is PCRSRNHCLFWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-2-3-9-23(28)26-16-14-25(15-17-26)20-12-10-19(11-13-20)24-22(27)18-29-21-7-5-4-6-8-21/h4-8,10-13H,2-3,9,14-18H2,1H3,(H,24,27).
What are the key properties of N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide?
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide has a molecular weight of 411.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 3976196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).