1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine

C20H30N4O2S — CID 110051470

IUPAC1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCc1cnc(C(C)C/N=C(\NCCc2ccco2)NCC2CCCCO2)s1
InChIInChI=1S/C20H30N4O2S/c1-15(19-22-13-16(2)27-19)12-23-20(21-9-8-17-7-5-11-25-17)24-14-18-6-3-4-10-26-18/h5,7,11,13,15,18H,3-4,6,8-10,12,14H2,1-2H3,(H2,21,23,24)
InChIKeyGWLJOPAWDHIRNK-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.50
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine (PubChem CID 110051470) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine
PubChem CID110051470
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCc1cnc(C(C)C/N=C(\NCCc2ccco2)NCC2CCCCO2)s1
InChIInChI=1S/C20H30N4O2S/c1-15(19-22-13-16(2)27-19)12-23-20(21-9-8-17-7-5-11-25-17)24-14-18-6-3-4-10-26-18/h5,7,11,13,15,18H,3-4,6,8-10,12,14H2,1-2H3,(H2,21,23,24)
InChIKeyGWLJOPAWDHIRNK-UHFFFAOYSA-N
XLogP3.50
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.50
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-(furan-2-yl)ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine
CID 110050798
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050437
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110057622
1-[2-(furan-2-yl)ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111651778
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 110051530
2-[[[2-(furan-2-yl)ethylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110052526
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110034821
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034820

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine (CID 110051470) is 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine is Cc1cnc(C(C)C/N=C(\NCCc2ccco2)NCC2CCCCO2)s1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine?
The InChIKey is GWLJOPAWDHIRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-15(19-22-13-16(2)27-19)12-23-20(21-9-8-17-7-5-11-25-17)24-14-18-6-3-4-10-26-18/h5,7,11,13,15,18H,3-4,6,8-10,12,14H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine has a molecular weight of 390.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110051470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).