N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H26F3N5O2S2 — CID 109379198

IUPACN'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)S(=O)(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5O2S2/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-7-22(3)28(25,26)14-5-4-12-27-14/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)
InChIKeyPDOSOKJEZVTSTB-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.51
Rot. Bonds6

About N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379198) has the molecular formula C16H26F3N5O2S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379198
Molecular FormulaC16H26F3N5O2S2
Molecular Weight441.55 g/mol
Exact Mass441.15
IUPAC NameN'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)S(=O)(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H26F3N5O2S2/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-7-22(3)28(25,26)14-5-4-12-27-14/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)
InChIKeyPDOSOKJEZVTSTB-UHFFFAOYSA-N
XLogP1.51
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376586
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376225
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990
N-benzyl-N-methyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378987
methyl 5-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentanoate
CID 109377153
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378910
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377172
N-[2-(4-chlorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376211
N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377639
N'-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376142

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379198) is N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCN(C)S(=O)(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PDOSOKJEZVTSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O2S2/c1-13(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-7-22(3)28(25,26)14-5-4-12-27-14/h4-5,12-13H,6-11H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 441.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).