N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide

C17H26N6S — CID 109488039

IUPACN',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(/NCCCc1nnc2ccccn12)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26N6S/c1-17(2)13-22(11-12-24-17)16(18-3)19-9-6-8-15-21-20-14-7-4-5-10-23(14)15/h4-5,7,10H,6,8-9,11-13H2,1-3H3,(H,18,19)
InChIKeySJVXZUZYMMIKJU-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.06
Rot. Bonds4

About N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide (PubChem CID 109488039) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide
PubChem CID109488039
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC NameN',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(/NCCCc1nnc2ccccn12)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26N6S/c1-17(2)13-22(11-12-24-17)16(18-3)19-9-6-8-15-21-20-14-7-4-5-10-23(14)15/h4-5,7,10H,6,8-9,11-13H2,1-3H3,(H,18,19)
InChIKeySJVXZUZYMMIKJU-UHFFFAOYSA-N
XLogP2.06
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
CID 109425880
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
N'-methyl-2-(2-methylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]morpholine-4-carboximidamide
CID 109480086
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733022
2-methyl-1-(2-piperidin-1-ylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769169
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide (CID 109488039) is N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide is C/N=C(/NCCCc1nnc2ccccn12)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is SJVXZUZYMMIKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-17(2)13-22(11-12-24-17)16(18-3)19-9-6-8-15-21-20-14-7-4-5-10-23(14)15/h4-5,7,10H,6,8-9,11-13H2,1-3H3,(H,18,19).
What are the key properties of N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 346.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).