2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine

C24H26N6OS — CID 44533031

IUPAC2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine
SMILESCc1cc(OCCCn2ccnc2)ccc1-c1csc(N/C(N)=N/Cc2ccccc2)n1
InChIInChI=1S/C24H26N6OS/c1-18-14-20(31-13-5-11-30-12-10-26-17-30)8-9-21(18)22-16-32-24(28-22)29-23(25)27-15-19-6-3-2-4-7-19/h2-4,6-10,12,14,16-17H,5,11,13,15H2,1H3,(H3,25,27,28,29)
InChIKeyWOKSPKPOCLSHCB-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.71
Rot. Bonds9

About 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine

2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 44533031) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine
PubChem CID44533031
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine
SMILESCc1cc(OCCCn2ccnc2)ccc1-c1csc(N/C(N)=N/Cc2ccccc2)n1
InChIInChI=1S/C24H26N6OS/c1-18-14-20(31-13-5-11-30-12-10-26-17-30)8-9-21(18)22-16-32-24(28-22)29-23(25)27-15-19-6-3-2-4-7-19/h2-4,6-10,12,14,16-17H,5,11,13,15H2,1H3,(H3,25,27,28,29)
InChIKeyWOKSPKPOCLSHCB-UHFFFAOYSA-N
XLogP4.71
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine (CID 44533031) is 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine is Cc1cc(OCCCn2ccnc2)ccc1-c1csc(N/C(N)=N/Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is WOKSPKPOCLSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-18-14-20(31-13-5-11-30-12-10-26-17-30)8-9-21(18)22-16-32-24(28-22)29-23(25)27-15-19-6-3-2-4-7-19/h2-4,6-10,12,14,16-17H,5,11,13,15H2,1H3,(H3,25,27,28,29).
What are the key properties of 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine?
2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 446.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-[4-(3-imidazol-1-ylpropoxy)-2-methylphenyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 44533031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).