N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C17H27F3IN5OS — CID 109378240

IUPACN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H26F3N5OS.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-2)23-7-4-6-22-15(26)14-5-3-12-27-14;/h3,5,12-13H,4,6-11H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyFZJYNPPEVPVFES-UHFFFAOYSA-N
MW533.40 g/mol
LogP2.63
Rot. Bonds6

About N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109378240) has the molecular formula C17H27F3IN5OS and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109378240
Molecular FormulaC17H27F3IN5OS
Molecular Weight533.40 g/mol
Exact Mass533.09
IUPAC NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H26F3N5OS.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-2)23-7-4-6-22-15(26)14-5-3-12-27-14;/h3,5,12-13H,4,6-11H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyFZJYNPPEVPVFES-UHFFFAOYSA-N
XLogP2.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109378240) is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is FZJYNPPEVPVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5OS.HI/c1-13(17(18,19)20)24-8-10-25(11-9-24)16(21-2)23-7-4-6-22-15(26)14-5-3-12-27-14;/h3,5,12-13H,4,6-11H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 533.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).