6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide

C20H25FIN6OS- — CID 156649128

IUPAC6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCCc1nc2n(c1C(=O)NCc1ccc(N3CCN([I-]C)C=N3)c(F)c1)CC(C)S2
InChIInChI=1S/C20H25FIN6OS/c1-4-16-18(27-11-13(2)30-20(27)25-16)19(29)23-10-14-5-6-17(15(21)9-14)28-8-7-26(22-3)12-24-28/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,23,29)/q-1
InChIKeyUYNBUXBOWMRHHM-UHFFFAOYSA-N
MW543.43 g/mol
LogP-0.29
Rot. Bonds6

About 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide

6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 156649128) has the molecular formula C20H25FIN6OS- and a molecular weight of 543.43 g/mol. Its IUPAC name is 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID156649128
Molecular FormulaC20H25FIN6OS-
Molecular Weight543.43 g/mol
Exact Mass543.08
IUPAC Name6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCCc1nc2n(c1C(=O)NCc1ccc(N3CCN([I-]C)C=N3)c(F)c1)CC(C)S2
InChIInChI=1S/C20H25FIN6OS/c1-4-16-18(27-11-13(2)30-20(27)25-16)19(29)23-10-14-5-6-17(15(21)9-14)28-8-7-26(22-3)12-24-28/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,23,29)/q-1
InChIKeyUYNBUXBOWMRHHM-UHFFFAOYSA-N
XLogP-0.29
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.43
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 165126504
2-ethyl-N-[[4-(4-ethylsulfonyl-5,6-dihydro-1,2,4-triazin-1-yl)-3-fluorophenyl]methyl]-6-fluoro-7-oxo-8H-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126444
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413928
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649146
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-phenylmethoxyimidazo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 165126411
6-chloro-2-ethyl-N-[[3-fluoro-4-[3-propan-2-yl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165413671
[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649147
6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163202133
6-chloro-2-ethyl-N-[[3-fluoro-4-(3-methyl-5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165126398
6-chloro-N-[[4-[(3S)-4-(4-ethoxy-3-fluorophenyl)-3-methylpiperazin-1-yl]-3-fluorophenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 163202192
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135194010

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 156649128) is 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide is CCc1nc2n(c1C(=O)NCc1ccc(N3CCN([I-]C)C=N3)c(F)c1)CC(C)S2.
What is the InChIKey of 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is UYNBUXBOWMRHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FIN6OS/c1-4-16-18(27-11-13(2)30-20(27)25-16)19(29)23-10-14-5-6-17(15(21)9-14)28-8-7-26(22-3)12-24-28/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,23,29)/q-1.
What are the key properties of 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide?
6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 543.43 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 156649128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).