N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine

C21H25N3OS — CID 19749640

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-2-6-18(7-3-1)25-15-12-22-16-17-10-13-24(14-11-17)21-23-19-8-4-5-9-20(19)26-21/h1-9,17,22H,10-16H2
InChIKeyORRFAFKWSUHBEL-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.18
Rot. Bonds7

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine (PubChem CID 19749640) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
PubChem CID19749640
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-2-6-18(7-3-1)25-15-12-22-16-17-10-13-24(14-11-17)21-23-19-8-4-5-9-20(19)26-21/h1-9,17,22H,10-16H2
InChIKeyORRFAFKWSUHBEL-UHFFFAOYSA-N
XLogP4.18
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.18
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-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-(3,4-dihydro-1,2-benzodioxin-5-yloxy)ethanamine
CID 19749544
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-phenoxypropanamide
CID 42595942
2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154575945
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121108365
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine (CID 19749640) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine is c1ccc(OCCNCC2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine?
The InChIKey is ORRFAFKWSUHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-2-6-18(7-3-1)25-15-12-22-16-17-10-13-24(14-11-17)21-23-19-8-4-5-9-20(19)26-21/h1-9,17,22H,10-16H2.
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine has a molecular weight of 367.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenoxyethanamine is sourced from PubChem (CID 19749640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).