N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid

C22H25N5O7S — CID 67808397

IUPACN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N5O3S.C2H2O4/c1-13(26)23-11-15-7-8-18(28-15)16-12-29-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2;3-1(4)2(5)6/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25);(H,3,4)(H,5,6)
InChIKeyQVCACYJHKNRIRJ-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.17
Rot. Bonds8

About N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid (PubChem CID 67808397) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
PubChem CID67808397
Molecular FormulaC22H25N5O7S
Molecular Weight503.54 g/mol
Exact Mass503.15
IUPAC NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N5O3S.C2H2O4/c1-13(26)23-11-15-7-8-18(28-15)16-12-29-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2;3-1(4)2(5)6/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25);(H,3,4)(H,5,6)
InChIKeyQVCACYJHKNRIRJ-UHFFFAOYSA-N
XLogP2.17
TPSA189.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18127807
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-3-yl]methyl]acetamide
CID 139700349
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
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54210566
N-[[5-[2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10384861
N-[[5-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 17460448
ethyl N-[2-[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]carbamate
CID 139700352
N-[[5-[2-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 139700361
N-[[5-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 31060887

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid (CID 67808397) is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid.
What is the SMILES notation for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid is COc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.O=C(O)C(=O)O.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid?
The InChIKey is QVCACYJHKNRIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S.C2H2O4/c1-13(26)23-11-15-7-8-18(28-15)16-12-29-20(24-16)25-19(21)22-10-9-14-5-3-4-6-17(14)27-2;3-1(4)2(5)6/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25);(H,3,4)(H,5,6).
What are the key properties of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid?
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid has a molecular weight of 503.54 g/mol, XLogP of 2.17, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid is sourced from PubChem (CID 67808397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).