N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C22H39N7OS — CID 111726907

IUPACN'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H39N7OS/c1-3-23-21(28-12-10-19(17-28)27-13-15-30-16-14-27)24-11-6-9-20-25-26-22(31-2)29(20)18-7-4-5-8-18/h18-19H,3-17H2,1-2H3,(H,23,24)
InChIKeySAPYAVBBHIMPSF-UHFFFAOYSA-N
MW449.67 g/mol
LogP2.42
Rot. Bonds8

About N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726907) has the molecular formula C22H39N7OS and a molecular weight of 449.67 g/mol. Its IUPAC name is N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726907
Molecular FormulaC22H39N7OS
Molecular Weight449.67 g/mol
Exact Mass449.29
IUPAC NameN'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H39N7OS/c1-3-23-21(28-12-10-19(17-28)27-13-15-30-16-14-27)24-11-6-9-20-25-26-22(31-2)29(20)18-7-4-5-8-18/h18-19H,3-17H2,1-2H3,(H,23,24)
InChIKeySAPYAVBBHIMPSF-UHFFFAOYSA-N
XLogP2.42
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-3-morpholin-4-yl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111728053
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
CID 111160054
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
CID 110934983
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018545
N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727255
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726891
N-ethyl-N'-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728745
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532313

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726907) is N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCCc1nnc(SC)n1C1CCCC1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is SAPYAVBBHIMPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7OS/c1-3-23-21(28-12-10-19(17-28)27-13-15-30-16-14-27)24-11-6-9-20-25-26-22(31-2)29(20)18-7-4-5-8-18/h18-19H,3-17H2,1-2H3,(H,23,24).
What are the key properties of N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 449.67 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).