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

C26H33N3O2S — CID 22515072

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N3O2S/c30-25(12-6-17-29-26(31)23-10-4-5-11-24(23)32-29)27-15-7-16-28-18-13-22(14-19-28)20-21-8-2-1-3-9-21/h1-5,8-11,22H,6-7,12-20H2,(H,27,30)
InChIKeyOIGYBQMRBRDXHA-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.30
Rot. Bonds10

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 22515072) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID22515072
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESO=C(CCCn1sc2ccccc2c1=O)NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N3O2S/c30-25(12-6-17-29-26(31)23-10-4-5-11-24(23)32-29)27-15-7-16-28-18-13-22(14-19-28)20-21-8-2-1-3-9-21/h1-5,8-11,22H,6-7,12-20H2,(H,27,30)
InChIKeyOIGYBQMRBRDXHA-UHFFFAOYSA-N
XLogP4.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.30
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]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514932
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016578
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815798
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
CID 81434677
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881656
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968221

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (CID 22515072) is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is O=C(CCCn1sc2ccccc2c1=O)NCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is OIGYBQMRBRDXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c30-25(12-6-17-29-26(31)23-10-4-5-11-24(23)32-29)27-15-7-16-28-18-13-22(14-19-28)20-21-8-2-1-3-9-21/h1-5,8-11,22H,6-7,12-20H2,(H,27,30).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 451.64 g/mol, XLogP of 4.30, 10 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]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 22515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).