1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine

C22H21N5OS — CID 57205416

IUPAC1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine
SMILESNCc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3-c3ccccc3)n2)o1
InChIInChI=1S/C22H21N5OS/c23-12-17-10-11-20(28-17)19-14-29-22(26-19)27-21(24)25-13-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-11,14H,12-13,23H2,(H3,24,25,26,27)
InChIKeyDMRRTJMCMNGNNL-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.46
Rot. Bonds6

About 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine

1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine (PubChem CID 57205416) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine
PubChem CID57205416
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine
SMILESNCc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3-c3ccccc3)n2)o1
InChIInChI=1S/C22H21N5OS/c23-12-17-10-11-20(28-17)19-14-29-22(26-19)27-21(24)25-13-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-11,14H,12-13,23H2,(H3,24,25,26,27)
InChIKeyDMRRTJMCMNGNNL-UHFFFAOYSA-N
XLogP4.46
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
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-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
CID 139729799
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)guanidine
CID 57177289
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride
CID 139729789
N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54367460
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54210566
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 17465652
N-[[5-[2-[[N'-[3-(furan-2-yl)propyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10762802
N-[[5-[2-[[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54534077
N-[[5-[2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10384861
N-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylpropane-2-sulfonamide
CID 63689366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine?
The IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine (CID 57205416) is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine is NCc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3-c3ccccc3)n2)o1.
What is the InChIKey of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine?
The InChIKey is DMRRTJMCMNGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-12-17-10-11-20(28-17)19-14-29-22(26-19)27-21(24)25-13-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-11,14H,12-13,23H2,(H3,24,25,26,27).
What are the key properties of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine?
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine has a molecular weight of 403.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine is sourced from PubChem (CID 57205416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).