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

C18H29F3IN5OS — CID 109379135

IUPACN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5OS.HI/c1-3-22-17(24-8-5-7-23-16(27)15-6-4-13-28-15)26-11-9-25(10-12-26)14(2)18(19,20)21;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyXCBDTAGOPYWQRF-UHFFFAOYSA-N
MW547.43 g/mol
LogP3.02
Rot. Bonds7

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

N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109379135) has the molecular formula C18H29F3IN5OS and a molecular weight of 547.43 g/mol. Its IUPAC name is N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109379135
Molecular FormulaC18H29F3IN5OS
Molecular Weight547.43 g/mol
Exact Mass547.11
IUPAC NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5OS.HI/c1-3-22-17(24-8-5-7-23-16(27)15-6-4-13-28-15)26-11-9-25(10-12-26)14(2)18(19,20)21;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,22,24)(H,23,27);1H
InChIKeyXCBDTAGOPYWQRF-UHFFFAOYSA-N
XLogP3.02
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 53.02
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-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109379135) is N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is XCBDTAGOPYWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5OS.HI/c1-3-22-17(24-8-5-7-23-16(27)15-6-4-13-28-15)26-11-9-25(10-12-26)14(2)18(19,20)21;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 547.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109379135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).