N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide

C19H27N5O2S — CID 109455424

IUPACN-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27N5O2S/c1-14(26-4)18-23-16(13-27-18)12-24(3)19(20-2)22-11-10-21-17(25)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,20,22)(H,21,25)
InChIKeyPHPYUKVTGVYHME-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.29
Rot. Bonds8

About N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 109455424) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID109455424
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27N5O2S/c1-14(26-4)18-23-16(13-27-18)12-24(3)19(20-2)22-11-10-21-17(25)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,20,22)(H,21,25)
InChIKeyPHPYUKVTGVYHME-UHFFFAOYSA-N
XLogP2.29
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.29
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'}

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Related Compounds

3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456358
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[2-(2-fluorophenyl)sulfonylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454538
3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456774
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-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
2-cyclopentyl-N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]acetamide
CID 109455744
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456734
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109455970
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 109456410
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455401

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide (CID 109455424) is N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccccc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PHPYUKVTGVYHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-14(26-4)18-23-16(13-27-18)12-24(3)19(20-2)22-11-10-21-17(25)15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3,(H,20,22)(H,21,25).
What are the key properties of N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 389.53 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).