1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine

C16H21N5O2S — CID 50955027

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
SMILESc1cc2c(cc1N1CCC(NCCSc3cn[nH]n3)CC1)OCO2
InChIInChI=1S/C16H21N5O2S/c1-2-14-15(23-11-22-14)9-13(1)21-6-3-12(4-7-21)17-5-8-24-16-10-18-20-19-16/h1-2,9-10,12,17H,3-8,11H2,(H,18,19,20)
InChIKeyMIUJWFXALWCLHC-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.88
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine

1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine (PubChem CID 50955027) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
PubChem CID50955027
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
SMILESc1cc2c(cc1N1CCC(NCCSc3cn[nH]n3)CC1)OCO2
InChIInChI=1S/C16H21N5O2S/c1-2-14-15(23-11-22-14)9-13(1)21-6-3-12(4-7-21)17-5-8-24-16-10-18-20-19-16/h1-2,9-10,12,17H,3-8,11H2,(H,18,19,20)
InChIKeyMIUJWFXALWCLHC-UHFFFAOYSA-N
XLogP1.88
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-Dimethoxy-phenyl)-2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetamide
CID 6460661
N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6458283
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6461176
1-{[1-(1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-5-yl]methyl}piperazine
CID 56772168
N-(benzo[d][1,3]dioxol-5-yl)-4-(2H-1,2,3-triazol-2-yl)piperidine-1-carboxamide
CID 121165123
1-(1,3-benzodioxol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}piperidin-4-amine
CID 131894961

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine (CID 50955027) is 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine is c1cc2c(cc1N1CCC(NCCSc3cn[nH]n3)CC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine?
The InChIKey is MIUJWFXALWCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-2-14-15(23-11-22-14)9-13(1)21-6-3-12(4-7-21)17-5-8-24-16-10-18-20-19-16/h1-2,9-10,12,17H,3-8,11H2,(H,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine?
1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine has a molecular weight of 347.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 50955027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).