N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide

C20H29ClIN5O2S — CID 109454571

IUPACN-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H28ClN5O2S.HI/c1-14(28-4)19-25-17(13-29-19)12-26(3)20(22-2)23-11-5-6-18(27)24-16-9-7-15(21)8-10-16;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,23)(H,24,27);1H
InChIKeyPPQLRTLMUTXMEC-UHFFFAOYSA-N
MW565.91 g/mol
LogP4.55
Rot. Bonds9

About N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 109454571) has the molecular formula C20H29ClIN5O2S and a molecular weight of 565.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID109454571
Molecular FormulaC20H29ClIN5O2S
Molecular Weight565.91 g/mol
Exact Mass565.08
IUPAC NameN-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H28ClN5O2S.HI/c1-14(28-4)19-25-17(13-29-19)12-26(3)20(22-2)23-11-5-6-18(27)24-16-9-7-15(21)8-10-16;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,23)(H,24,27);1H
InChIKeyPPQLRTLMUTXMEC-UHFFFAOYSA-N
XLogP4.55
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.91
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109454557
tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 109456675
1-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109457015
3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455322
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454968
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide (CID 109454571) is N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide is C/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is PPQLRTLMUTXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2S.HI/c1-14(28-4)19-25-17(13-29-19)12-26(3)20(22-2)23-11-5-6-18(27)24-16-9-7-15(21)8-10-16;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,22,23)(H,24,27);1H.
What are the key properties of N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide?
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 565.91 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 109454571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).