N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide

C25H31N3O2S — CID 22514932

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)NCCCN1CCC(Cc2ccccc2)CC1)n1sc2ccccc2c1=O
InChIInChI=1S/C25H31N3O2S/c1-19(28-25(30)22-10-5-6-11-23(22)31-28)24(29)26-14-7-15-27-16-12-21(13-17-27)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,26,29)
InChIKeyXBIVFUGIYFOVSH-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.09
Rot. Bonds8

About N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 22514932) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID22514932
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)NCCCN1CCC(Cc2ccccc2)CC1)n1sc2ccccc2c1=O
InChIInChI=1S/C25H31N3O2S/c1-19(28-25(30)22-10-5-6-11-23(22)31-28)24(29)26-14-7-15-27-16-12-21(13-17-27)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,26,29)
InChIKeyXBIVFUGIYFOVSH-UHFFFAOYSA-N
XLogP4.09
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22515072
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
N-(2-aminoethyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119383721
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(2S)-2-(4-benzylpiperidin-1-yl)-N-ethylpropanamide
CID 93328769
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
CID 53054817
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
2-(4-benzylpiperidin-1-yl)-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119502046
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-2-amine
CID 53211384

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide (CID 22514932) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)NCCCN1CCC(Cc2ccccc2)CC1)n1sc2ccccc2c1=O.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is XBIVFUGIYFOVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19(28-25(30)22-10-5-6-11-23(22)31-28)24(29)26-14-7-15-27-16-12-21(13-17-27)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3,(H,26,29).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 437.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 22514932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).