N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide

C17H27N3OS — CID 119393290

IUPACN-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C17H27N3OS/c1-14(2)22-16-7-4-3-6-15(16)17(21)19-8-5-11-20-12-9-18-10-13-20/h3-4,6-7,14,18H,5,8-13H2,1-2H3,(H,19,21)
InChIKeyQYPNJCCMEVXOCB-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.21
Rot. Bonds7

About N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide

N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide (PubChem CID 119393290) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
PubChem CID119393290
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccccc1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C17H27N3OS/c1-14(2)22-16-7-4-3-6-15(16)17(21)19-8-5-11-20-12-9-18-10-13-20/h3-4,6-7,14,18H,5,8-13H2,1-2H3,(H,19,21)
InChIKeyQYPNJCCMEVXOCB-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 55611498
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
2-(4-fluorobenzoyl)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119390823
2-propan-2-ylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813410
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
2-methoxy-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 62874313
N-(3-morpholin-4-yl-3-oxopropyl)-2-propan-2-ylsulfanylbenzamide
CID 51091605
N-(3-aminobutyl)-2-propan-2-ylsulfanylbenzamide
CID 119498074
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
2-phenoxy-N-(3-piperazin-1-ylpropyl)propanamide
CID 119394204
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123

Frequently Asked Questions

What is the IUPAC name of N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide (CID 119393290) is N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccccc1C(=O)NCCCN1CCNCC1.
What is the InChIKey of N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide?
The InChIKey is QYPNJCCMEVXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14(2)22-16-7-4-3-6-15(16)17(21)19-8-5-11-20-12-9-18-10-13-20/h3-4,6-7,14,18H,5,8-13H2,1-2H3,(H,19,21).
What are the key properties of N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide?
N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide has a molecular weight of 321.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 119393290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).