ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate

C19H28N6O2S — CID 110993827

IUPACethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/Cc2nnc(C)n2C)NCc2cccs2)C1
InChIInChI=1S/C19H28N6O2S/c1-4-27-18(26)15-7-5-9-25(13-15)19(20-11-16-8-6-10-28-16)21-12-17-23-22-14(2)24(17)3/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,20,21)
InChIKeyYWGWGFAUWZKIOY-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.11
Rot. Bonds6

About ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993827) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993827
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Nameethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/Cc2nnc(C)n2C)NCc2cccs2)C1
InChIInChI=1S/C19H28N6O2S/c1-4-27-18(26)15-7-5-9-25(13-15)19(20-11-16-8-6-10-28-16)21-12-17-23-22-14(2)24(17)3/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,20,21)
InChIKeyYWGWGFAUWZKIOY-UHFFFAOYSA-N
XLogP2.11
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111153871
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993822
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111346372
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111167588
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946868
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111327094
ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
CID 98490889
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993375

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate (CID 110993827) is ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/Cc2nnc(C)n2C)NCc2cccs2)C1.
What is the InChIKey of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is YWGWGFAUWZKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-4-27-18(26)15-7-5-9-25(13-15)19(20-11-16-8-6-10-28-16)21-12-17-23-22-14(2)24(17)3/h6,8,10,15H,4-5,7,9,11-13H2,1-3H3,(H,20,21).
What are the key properties of ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).