N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C20H30IN5O2S — CID 111588610

IUPACN-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NCCNC(=O)c1scnc1C.I
InChIInChI=1S/C20H29N5O2S.HI/c1-5-21-20(23-9-8-16-7-6-14(2)17(12-16)27-4)24-11-10-22-19(26)18-15(3)25-13-28-18;/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,26)(H2,21,23,24);1H
InChIKeyUMZHKKPNKWYHMO-UHFFFAOYSA-N
MW531.46 g/mol
LogP2.91
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111588610) has the molecular formula C20H30IN5O2S and a molecular weight of 531.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID111588610
Molecular FormulaC20H30IN5O2S
Molecular Weight531.46 g/mol
Exact Mass531.12
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NCCNC(=O)c1scnc1C.I
InChIInChI=1S/C20H29N5O2S.HI/c1-5-21-20(23-9-8-16-7-6-14(2)17(12-16)27-4)24-11-10-22-19(26)18-15(3)25-13-28-18;/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,26)(H2,21,23,24);1H
InChIKeyUMZHKKPNKWYHMO-UHFFFAOYSA-N
XLogP2.91
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111648717
N-[2-[[N'-[2-(3-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111358812
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111589774
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356761
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589726

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111588610) is N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CCc1ccc(C)c(OC)c1)NCCNC(=O)c1scnc1C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is UMZHKKPNKWYHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.HI/c1-5-21-20(23-9-8-16-7-6-14(2)17(12-16)27-4)24-11-10-22-19(26)18-15(3)25-13-28-18;/h6-7,12-13H,5,8-11H2,1-4H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111588610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).