1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride

C18H23Cl2N5O2S — CID 139729799

IUPAC1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl
InChIInChI=1S/C18H21N5O2S.2ClH/c1-24-15-5-3-2-4-12(15)8-9-21-17(20)23-18-22-14(11-26-18)16-7-6-13(10-19)25-16;;/h2-7,11H,8-10,19H2,1H3,(H3,20,21,22,23);2*1H
InChIKeyUFUGRGNQEXGSIU-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.68
Rot. Bonds7

About 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride

1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride (PubChem CID 139729799) has the molecular formula C18H23Cl2N5O2S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
PubChem CID139729799
Molecular FormulaC18H23Cl2N5O2S
Molecular Weight444.39 g/mol
Exact Mass443.09
IUPAC Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl
InChIInChI=1S/C18H21N5O2S.2ClH/c1-24-15-5-3-2-4-12(15)8-9-21-17(20)23-18-22-14(11-26-18)16-7-6-13(10-19)25-16;;/h2-7,11H,8-10,19H2,1H3,(H3,20,21,22,23);2*1H
InChIKeyUFUGRGNQEXGSIU-UHFFFAOYSA-N
XLogP3.68
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride
CID 139729789
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine
CID 57205416
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)guanidine
CID 57177289
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
CID 139700352
1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 139707644
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18127807
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'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54367460
N-[[5-[2-[[N'-[3-(furan-2-yl)propyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10762802
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride?
The IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride (CID 139729799) is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride?
The canonical SMILES for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride is COc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl.
What is the InChIKey of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride?
The InChIKey is UFUGRGNQEXGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.2ClH/c1-24-15-5-3-2-4-12(15)8-9-21-17(20)23-18-22-14(11-26-18)16-7-6-13(10-19)25-16;;/h2-7,11H,8-10,19H2,1H3,(H3,20,21,22,23);2*1H.
What are the key properties of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride?
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride has a molecular weight of 444.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride is sourced from PubChem (CID 139729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).