3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C22H31N5O2S — CID 109455322

IUPAC3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H31N5O2S/c1-16(29-4)21-25-19(15-30-21)14-26(3)22(23-2)24-11-7-10-20(28)27-12-17-8-5-6-9-18(17)13-27/h5-6,8-9,15-16H,7,10-14H2,1-4H3,(H,23,24)
InChIKeyXRLWKERGXKXLFQ-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.18
Rot. Bonds8

About 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109455322) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109455322
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C22H31N5O2S/c1-16(29-4)21-25-19(15-30-21)14-26(3)22(23-2)24-11-7-10-20(28)27-12-17-8-5-6-9-18(17)13-27/h5-6,8-9,15-16H,7,10-14H2,1-4H3,(H,23,24)
InChIKeyXRLWKERGXKXLFQ-UHFFFAOYSA-N
XLogP3.18
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-[3-(benzenesulfonyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456774
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 109456958
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455565
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109454571
tert-butyl 7-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 109456675
3-(2-benzylsulfinylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456358

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109455322) is 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is XRLWKERGXKXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-16(29-4)21-25-19(15-30-21)14-26(3)22(23-2)24-11-7-10-20(28)27-12-17-8-5-6-9-18(17)13-27/h5-6,8-9,15-16H,7,10-14H2,1-4H3,(H,23,24).
What are the key properties of 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 429.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).