2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide

C16H27N5OS — CID 119133196

IUPAC2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H27N5OS/c1-13(2)19-15(22)11-18-16(17-3)21-8-6-20(7-9-21)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,17,18)(H,19,22)
InChIKeyJRMHMLIPSQQHGN-UHFFFAOYSA-N
MW337.49 g/mol
LogP0.97
Rot. Bonds5

About 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide

2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide (PubChem CID 119133196) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
PubChem CID119133196
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide
SMILESC/N=C(\NCC(=O)NC(C)C)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C16H27N5OS/c1-13(2)19-15(22)11-18-16(17-3)21-8-6-20(7-9-21)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,17,18)(H,19,22)
InChIKeyJRMHMLIPSQQHGN-UHFFFAOYSA-N
XLogP0.97
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.97
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

N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
N'-methyl-N-(2-thiomorpholin-4-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119153511
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
2-[[N-methyl-C-[4-(2-methylpropanoyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132409
N-pentan-3-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 134001749
2-[[C-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-propan-2-ylacetamide
CID 119134014
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide (CID 119133196) is 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide is C/N=C(\NCC(=O)NC(C)C)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide?
The InChIKey is JRMHMLIPSQQHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-13(2)19-15(22)11-18-16(17-3)21-8-6-20(7-9-21)12-14-5-4-10-23-14/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,17,18)(H,19,22).
What are the key properties of 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide?
2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide has a molecular weight of 337.49 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-[4-(thiophen-2-ylmethyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 119133196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).