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

C18H28F3N5OS — CID 109379136

IUPACN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H28F3N5OS/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)
InChIKeyPHNIARSEJRVCMS-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.40
Rot. Bonds7

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

N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 109379136) has the molecular formula C18H28F3N5OS and a molecular weight of 419.52 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.

Molecular Properties

Compound NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID109379136
Molecular FormulaC18H28F3N5OS
Molecular Weight419.52 g/mol
Exact Mass419.20
IUPAC NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H28F3N5OS/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)
InChIKeyPHNIARSEJRVCMS-UHFFFAOYSA-N
XLogP2.40
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.40
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'}

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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?
The IUPAC name of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide (CID 109379136) is N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide.
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?
The canonical SMILES for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is PHNIARSEJRVCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5OS/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).
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?
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.40, 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 is sourced from PubChem (CID 109379136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).