N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C17H27F3IN5OS — CID 111499910

IUPACN-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C17H26F3N5OS.HI/c1-21-16(23-11-15(26)24(2)12-17(18,19)20)22-10-13(14-6-5-9-27-14)25-7-3-4-8-25;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyRMOISJJAWXTRTC-UHFFFAOYSA-N
MW533.40 g/mol
LogP2.69
Rot. Bonds7

About N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111499910) has the molecular formula C17H27F3IN5OS and a molecular weight of 533.40 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111499910
Molecular FormulaC17H27F3IN5OS
Molecular Weight533.40 g/mol
Exact Mass533.09
IUPAC NameN-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C17H26F3N5OS.HI/c1-21-16(23-11-15(26)24(2)12-17(18,19)20)22-10-13(14-6-5-9-27-14)25-7-3-4-8-25;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyRMOISJJAWXTRTC-UHFFFAOYSA-N
XLogP2.69
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 52.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 75394313
1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 172437934
Sdccgsbi-0659164.P001
CID 53193235
2-oxo-1-propan-2-yl-N-(thiophen-2-ylmethyl)imidazolidine-4-carboxamide
CID 134796572
1-[2-[(5-Methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]imidazolidin-2-one
CID 47073514
1-[2-[Methyl(1-thiophen-2-ylethyl)amino]acetyl]imidazolidin-2-one
CID 47126748
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 75391003
(2S)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94030373
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8538970
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8538971
2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8538975
2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8538976

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111499910) is N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is RMOISJJAWXTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5OS.HI/c1-21-16(23-11-15(26)24(2)12-17(18,19)20)22-10-13(14-6-5-9-27-14)25-7-3-4-8-25;/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 533.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111499910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).