N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine

C26H37N3OS — CID 123860131

IUPACN,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine
SMILESCN(C)C1CCN(CCCOc2ccc3c(c2)N(CCc2ccccc2)CCS3)CC1
InChIInChI=1S/C26H37N3OS/c1-27(2)23-12-15-28(16-13-23)14-6-19-30-24-9-10-26-25(21-24)29(18-20-31-26)17-11-22-7-4-3-5-8-22/h3-5,7-10,21,23H,6,11-20H2,1-2H3
InChIKeyGEVOCWWLJQPQOJ-UHFFFAOYSA-N
MW439.67 g/mol
LogP4.64
Rot. Bonds9

About N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine

N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine (PubChem CID 123860131) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine
PubChem CID123860131
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC NameN,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine
SMILESCN(C)C1CCN(CCCOc2ccc3c(c2)N(CCc2ccccc2)CCS3)CC1
InChIInChI=1S/C26H37N3OS/c1-27(2)23-12-15-28(16-13-23)14-6-19-30-24-9-10-26-25(21-24)29(18-20-31-26)17-11-22-7-4-3-5-8-22/h3-5,7-10,21,23H,6,11-20H2,1-2H3
InChIKeyGEVOCWWLJQPQOJ-UHFFFAOYSA-N
XLogP4.64
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847
4-[3-[(4-naphthalen-2-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-6-yl)oxy]propyl]morpholine
CID 71577863
N-butyl-N-methyl-1-(2-phenylethyl)piperidin-4-amine
CID 2057989
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-1-ethoxypropan-1-ol
CID 68885105
(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
6-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71576848
5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 167753977
1-[3-(4-phenylbutoxy)propyl]piperidin-4-amine
CID 141012583

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine (CID 123860131) is N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine is CN(C)C1CCN(CCCOc2ccc3c(c2)N(CCc2ccccc2)CCS3)CC1.
What is the InChIKey of N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine?
The InChIKey is GEVOCWWLJQPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-27(2)23-12-15-28(16-13-23)14-6-19-30-24-9-10-26-25(21-24)29(18-20-31-26)17-11-22-7-4-3-5-8-22/h3-5,7-10,21,23H,6,11-20H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine?
N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine has a molecular weight of 439.67 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[4-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]oxy]propyl]piperidin-4-amine is sourced from PubChem (CID 123860131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).