N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide

C21H28FN7O2S — CID 166785568

IUPACN-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N(/C=N\N)S2)CC1
InChIInChI=1S/C21H28FN7O2S/c1-2-24-21(30)28-8-5-14(6-9-28)19-12-26-20(29(32-19)13-27-23)25-11-16-15-7-10-31-18(15)4-3-17(16)22/h3-4,12-14H,2,5-11,23H2,1H3,(H,24,30)(H,25,26)/b27-13-
InChIKeyIGIMFAXPPZAVRL-WKIKZPBSSA-N
MW461.57 g/mol
LogP2.35
Rot. Bonds5

About N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide

N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide (PubChem CID 166785568) has the molecular formula C21H28FN7O2S and a molecular weight of 461.57 g/mol. Its IUPAC name is N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide
PubChem CID166785568
Molecular FormulaC21H28FN7O2S
Molecular Weight461.57 g/mol
Exact Mass461.20
IUPAC NameN-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N(/C=N\N)S2)CC1
InChIInChI=1S/C21H28FN7O2S/c1-2-24-21(30)28-8-5-14(6-9-28)19-12-26-20(29(32-19)13-27-23)25-11-16-15-7-10-31-18(15)4-3-17(16)22/h3-4,12-14H,2,5-11,23H2,1H3,(H,24,30)(H,25,26)/b27-13-
InChIKeyIGIMFAXPPZAVRL-WKIKZPBSSA-N
XLogP2.35
TPSA107.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide (CID 166785568) is N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide is CCNC(=O)N1CCC(C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N(/C=N\N)S2)CC1.
What is the InChIKey of N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide?
The InChIKey is IGIMFAXPPZAVRL-WKIKZPBSSA-N. The full InChI is InChI=1S/C21H28FN7O2S/c1-2-24-21(30)28-8-5-14(6-9-28)19-12-26-20(29(32-19)13-27-23)25-11-16-15-7-10-31-18(15)4-3-17(16)22/h3-4,12-14H,2,5-11,23H2,1H3,(H,24,30)(H,25,26)/b27-13-.
What are the key properties of N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide?
N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 166785568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).