4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C18H29N5O3S — CID 111873443

IUPAC4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C18H29N5O3S/c1-4-19-18(20-10-12-23-11-5-13-27(23,25)26)21-14-15-6-8-16(9-7-15)17(24)22(2)3/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyJLGBLTLMBMERAM-UHFFFAOYSA-N
MW395.53 g/mol
LogP0.48
Rot. Bonds7

About 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873443) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873443
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C18H29N5O3S/c1-4-19-18(20-10-12-23-11-5-13-27(23,25)26)21-14-15-6-8-16(9-7-15)17(24)22(2)3/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyJLGBLTLMBMERAM-UHFFFAOYSA-N
XLogP0.48
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421297
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111844790
4-[[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875156
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
4-[[[ethylamino-[3-(4-methyl-1,4-diazepan-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875132
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874867
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111567078
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492

Frequently Asked Questions

What is the IUPAC name of 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111873443) is 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCS1(=O)=O.
What is the InChIKey of 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is JLGBLTLMBMERAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-4-19-18(20-10-12-23-11-5-13-27(23,25)26)21-14-15-6-8-16(9-7-15)17(24)22(2)3/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 395.53 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).