2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide

C20H29N7OS — CID 110044163

IUPAC2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nsc(N2CCN(/C(=N/Cc3ccccc3)NCC(=O)N(C)C)CC2)n1
InChIInChI=1S/C20H29N7OS/c1-4-17-23-20(29-24-17)27-12-10-26(11-13-27)19(22-15-18(28)25(2)3)21-14-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,21,22)
InChIKeyVMWYLJQVAQQDIG-UHFFFAOYSA-N
MW415.57 g/mol
LogP1.46
Rot. Bonds6

About 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide

2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110044163) has the molecular formula C20H29N7OS and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110044163
Molecular FormulaC20H29N7OS
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC Name2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nsc(N2CCN(/C(=N/Cc3ccccc3)NCC(=O)N(C)C)CC2)n1
InChIInChI=1S/C20H29N7OS/c1-4-17-23-20(29-24-17)27-12-10-26(11-13-27)19(22-15-18(28)25(2)3)21-14-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,21,22)
InChIKeyVMWYLJQVAQQDIG-UHFFFAOYSA-N
XLogP1.46
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044188
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110947341
2-[[N-benzyl-C-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111412119
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(3-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110038575
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573
2-[[N-benzyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110043101
ethyl 4-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4-oxobutanoate
CID 3933827
2-[[N-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-[2-(furan-2-yl)ethyl]-N'-propylpiperazine-1-carboximidamide
CID 110057948

Frequently Asked Questions

What is the IUPAC name of 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide (CID 110044163) is 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide is CCc1nsc(N2CCN(/C(=N/Cc3ccccc3)NCC(=O)N(C)C)CC2)n1.
What is the InChIKey of 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VMWYLJQVAQQDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7OS/c1-4-17-23-20(29-24-17)27-12-10-26(11-13-27)19(22-15-18(28)25(2)3)21-14-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,21,22).
What are the key properties of 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 415.57 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-benzyl-C-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).