2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine

C21H26N4OS — CID 110060128

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCC(C)c1csc(CN/C(=N/Cc2ccccc2)NCCc2ccco2)n1
InChIInChI=1S/C21H26N4OS/c1-16(2)19-15-27-20(25-19)14-24-21(22-11-10-18-9-6-12-26-18)23-13-17-7-4-3-5-8-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyUDKQNXAKTKMNOE-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.34
Rot. Bonds8

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 110060128) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID110060128
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCC(C)c1csc(CN/C(=N/Cc2ccccc2)NCCc2ccco2)n1
InChIInChI=1S/C21H26N4OS/c1-16(2)19-15-27-20(25-19)14-24-21(22-11-10-18-9-6-12-26-18)23-13-17-7-4-3-5-8-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyUDKQNXAKTKMNOE-UHFFFAOYSA-N
XLogP4.34
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 110060145
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615547
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(2-methylpropyl)guanidine
CID 111491474
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111753590
2-(furan-2-yl)-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]acetamide
CID 110484643
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111181726
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine (CID 110060128) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine is CC(C)c1csc(CN/C(=N/Cc2ccccc2)NCCc2ccco2)n1.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is UDKQNXAKTKMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-16(2)19-15-27-20(25-19)14-24-21(22-11-10-18-9-6-12-26-18)23-13-17-7-4-3-5-8-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 110060128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).