1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C17H31N7O2S — CID 109395191

IUPAC1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCc1nc2n(n1)CC(N/C(=N/C)NCC1CCN(S(C)(=O)=O)CC1)CC2
InChIInChI=1S/C17H31N7O2S/c1-4-15-21-16-6-5-14(12-24(16)22-15)20-17(18-2)19-11-13-7-9-23(10-8-13)27(3,25)26/h13-14H,4-12H2,1-3H3,(H2,18,19,20)
InChIKeyGFHAITQIEGTIIB-UHFFFAOYSA-N
MW397.55 g/mol
LogP-0.01
Rot. Bonds5

About 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109395191) has the molecular formula C17H31N7O2S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109395191
Molecular FormulaC17H31N7O2S
Molecular Weight397.55 g/mol
Exact Mass397.23
IUPAC Name1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCc1nc2n(n1)CC(N/C(=N/C)NCC1CCN(S(C)(=O)=O)CC1)CC2
InChIInChI=1S/C17H31N7O2S/c1-4-15-21-16-6-5-14(12-24(16)22-15)20-17(18-2)19-11-13-7-9-23(10-8-13)27(3,25)26/h13-14H,4-12H2,1-3H3,(H2,18,19,20)
InChIKeyGFHAITQIEGTIIB-UHFFFAOYSA-N
XLogP-0.01
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158551
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109393894
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2-hydroxyethyl)guanidine
CID 111994265
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 109394023
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
2-[[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041092

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109395191) is 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCc1nc2n(n1)CC(N/C(=N/C)NCC1CCN(S(C)(=O)=O)CC1)CC2.
What is the InChIKey of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is GFHAITQIEGTIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2S/c1-4-15-21-16-6-5-14(12-24(16)22-15)20-17(18-2)19-11-13-7-9-23(10-8-13)27(3,25)26/h13-14H,4-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 397.55 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109395191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).