N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C19H28IN5OS — CID 111533666

IUPACN-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCc2ccc(NC(C)=O)cc2)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-4-17-13-23-18(26-17)10-12-22-19(20-3)21-11-9-15-5-7-16(8-6-15)24-14(2)25;/h5-8,13H,4,9-12H2,1-3H3,(H,24,25)(H2,20,21,22);1H
InChIKeyJPNJWQGMGPLQIP-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.23
Rot. Bonds8

About N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111533666) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111533666
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC NameN-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCc2ccc(NC(C)=O)cc2)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-4-17-13-23-18(26-17)10-12-22-19(20-3)21-11-9-15-5-7-16(8-6-15)24-14(2)25;/h5-8,13H,4,9-12H2,1-3H3,(H,24,25)(H2,20,21,22);1H
InChIKeyJPNJWQGMGPLQIP-UHFFFAOYSA-N
XLogP3.23
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533382
N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111532303
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111533679
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111532358
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111512592
N-[3-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111533574
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111533666) is N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCc2ccc(NC(C)=O)cc2)s1.I.
What is the InChIKey of N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is JPNJWQGMGPLQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-4-17-13-23-18(26-17)10-12-22-19(20-3)21-11-9-15-5-7-16(8-6-15)24-14(2)25;/h5-8,13H,4,9-12H2,1-3H3,(H,24,25)(H2,20,21,22);1H.
What are the key properties of N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111533666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).