2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C18H27N5S2 — CID 111791418

IUPAC2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ncc(C)s1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H27N5S2/c1-14-12-21-17(25-14)7-8-20-18(19-2)22-13-15(16-6-5-11-24-16)23-9-3-4-10-23/h5-6,11-12,15H,3-4,7-10,13H2,1-2H3,(H2,19,20,22)
InChIKeyCDLAFFSVNCINAO-UHFFFAOYSA-N
MW377.58 g/mol
LogP3.06
Rot. Bonds7

About 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111791418) has the molecular formula C18H27N5S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111791418
Molecular FormulaC18H27N5S2
Molecular Weight377.58 g/mol
Exact Mass377.17
IUPAC Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ncc(C)s1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H27N5S2/c1-14-12-21-17(25-14)7-8-20-18(19-2)22-13-15(16-6-5-11-24-16)23-9-3-4-10-23/h5-6,11-12,15H,3-4,7-10,13H2,1-2H3,(H2,19,20,22)
InChIKeyCDLAFFSVNCINAO-UHFFFAOYSA-N
XLogP3.06
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760081
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771615
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111532441
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012725
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771623
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111795323
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011649
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111760032

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111791418) is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCCc1ncc(C)s1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is CDLAFFSVNCINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S2/c1-14-12-21-17(25-14)7-8-20-18(19-2)22-13-15(16-6-5-11-24-16)23-9-3-4-10-23/h5-6,11-12,15H,3-4,7-10,13H2,1-2H3,(H2,19,20,22).
What are the key properties of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 377.58 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111791418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).