1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine

C16H24N6OS — CID 134080613

IUPAC1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine
SMILESc1ccc2oc(N3CCC(NCCSC4CNNN4)CC3)nc2c1
InChIInChI=1S/C16H24N6OS/c1-2-4-14-13(3-1)19-16(23-14)22-8-5-12(6-9-22)17-7-10-24-15-11-18-21-20-15/h1-4,12,15,17-18,20-21H,5-11H2
InChIKeyJKVNGKMGVGIIBR-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.06
Rot. Bonds6

About 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine

1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine (PubChem CID 134080613) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine
PubChem CID134080613
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine
SMILESc1ccc2oc(N3CCC(NCCSC4CNNN4)CC3)nc2c1
InChIInChI=1S/C16H24N6OS/c1-2-4-14-13(3-1)19-16(23-14)22-8-5-12(6-9-22)17-7-10-24-15-11-18-21-20-15/h1-4,12,15,17-18,20-21H,5-11H2
InChIKeyJKVNGKMGVGIIBR-UHFFFAOYSA-N
XLogP1.06
TPSA77.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]ethanol
CID 146081262
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidin-4-amine
CID 122154060
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586348
1-(1,3-benzoxazol-2-yl)-N-(2-benzylsulfanylethyl)piperidine-4-carboxamide
CID 24606825
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]cyclopentanamine
CID 62577459
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
1-(1,3-benzoxazol-2-yl)-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 42014957

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine (CID 134080613) is 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine is c1ccc2oc(N3CCC(NCCSC4CNNN4)CC3)nc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine?
The InChIKey is JKVNGKMGVGIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-2-4-14-13(3-1)19-16(23-14)22-8-5-12(6-9-22)17-7-10-24-15-11-18-21-20-15/h1-4,12,15,17-18,20-21H,5-11H2.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine?
1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine has a molecular weight of 348.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[2-(triazolidin-4-ylsulfanyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 134080613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).