2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile

C14H23N5S — CID 86817139

IUPAC2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile
SMILESCC(C)(C)c1nsc(NCC2CCN(CC#N)CC2)n1
InChIInChI=1S/C14H23N5S/c1-14(2,3)12-17-13(20-18-12)16-10-11-4-7-19(8-5-11)9-6-15/h11H,4-5,7-10H2,1-3H3,(H,16,17,18)
InChIKeyJSBNVKJFEMLDKQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.48
Rot. Bonds4

About 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile

2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile (PubChem CID 86817139) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile
PubChem CID86817139
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile
SMILESCC(C)(C)c1nsc(NCC2CCN(CC#N)CC2)n1
InChIInChI=1S/C14H23N5S/c1-14(2,3)12-17-13(20-18-12)16-10-11-4-7-19(8-5-11)9-6-15/h11H,4-5,7-10H2,1-3H3,(H,16,17,18)
InChIKeyJSBNVKJFEMLDKQ-UHFFFAOYSA-N
XLogP2.48
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65267689
3-ethyl-N-(1-propylpiperidin-4-yl)-1,2,4-thiadiazol-5-amine
CID 65276447
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanamine
CID 107304496
N-(2-methyl-3-piperidin-1-ylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304784
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304809
N-[(1-ethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304869
N-[(1-methylpiperidin-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304870
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305198
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305221
N-(piperidin-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305311
N-methyl-2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]ethanamine
CID 107305367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile (CID 86817139) is 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile is CC(C)(C)c1nsc(NCC2CCN(CC#N)CC2)n1.
What is the InChIKey of 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile?
The InChIKey is JSBNVKJFEMLDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-14(2,3)12-17-13(20-18-12)16-10-11-4-7-19(8-5-11)9-6-15/h11H,4-5,7-10H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile?
2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile has a molecular weight of 293.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 86817139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).