2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

C22H41N7S — CID 111018545

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCCc2nnc(SC)n2C2CCCC2)NCC)CC1
InChIInChI=1S/C22H41N7S/c1-4-15-28-16-12-18(13-17-28)25-21(23-5-2)24-14-8-11-20-26-27-22(30-3)29(20)19-9-6-7-10-19/h18-19H,4-17H2,1-3H3,(H2,23,24,25)
InChIKeySTRUDMPRXHWKKG-UHFFFAOYSA-N
MW435.69 g/mol
LogP3.48
Rot. Bonds10

About 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018545) has the molecular formula C22H41N7S and a molecular weight of 435.69 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018545
Molecular FormulaC22H41N7S
Molecular Weight435.69 g/mol
Exact Mass435.31
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCCc2nnc(SC)n2C2CCCC2)NCC)CC1
InChIInChI=1S/C22H41N7S/c1-4-15-28-16-12-18(13-17-28)25-21(23-5-2)24-14-8-11-20-26-27-22(30-3)29(20)19-9-6-7-10-19/h18-19H,4-17H2,1-3H3,(H2,23,24,25)
InChIKeySTRUDMPRXHWKKG-UHFFFAOYSA-N
XLogP3.48
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
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]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532313
1-cyclohexyl-3-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110959045
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-(1-phenylethyl)guanidine;hydroiodide
CID 110949081
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718402
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111869844
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726907

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018545) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CCCc2nnc(SC)n2C2CCCC2)NCC)CC1.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is STRUDMPRXHWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7S/c1-4-15-28-16-12-18(13-17-28)25-21(23-5-2)24-14-8-11-20-26-27-22(30-3)29(20)19-9-6-7-10-19/h18-19H,4-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 435.69 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).