5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C18H19F4N7OS — CID 56836649

IUPAC5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESNc1ncc(-c2cnc3sc(NC4CCC(=NOCCF)CC4)nn23)cc1C(F)(F)F
InChIInChI=1S/C18H19F4N7OS/c19-5-6-30-28-12-3-1-11(2-4-12)26-16-27-29-14(9-25-17(29)31-16)10-7-13(18(20,21)22)15(23)24-8-10/h7-9,11H,1-6H2,(H2,23,24)(H,26,27)/b28-12-
InChIKeyDHDYZXPVISKUIP-NVJOKUIPSA-N
MW457.46 g/mol
LogP4.15
Rot. Bonds6

About 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 56836649) has the molecular formula C18H19F4N7OS and a molecular weight of 457.46 g/mol. Its IUPAC name is 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID56836649
Molecular FormulaC18H19F4N7OS
Molecular Weight457.46 g/mol
Exact Mass457.13
IUPAC Name5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESNc1ncc(-c2cnc3sc(NC4CCC(=NOCCF)CC4)nn23)cc1C(F)(F)F
InChIInChI=1S/C18H19F4N7OS/c19-5-6-30-28-12-3-1-11(2-4-12)26-16-27-29-14(9-25-17(29)31-16)10-7-13(18(20,21)22)15(23)24-8-10/h7-9,11H,1-6H2,(H2,23,24)(H,26,27)/b28-12-
InChIKeyDHDYZXPVISKUIP-NVJOKUIPSA-N
XLogP4.15
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]cyclohexyl]acetamide
CID 66749819
6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-piperidin-4-ylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 66748751
5-[2-(3-aminopyrrolidin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 66748745
N-[1-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 66748617
5-[2-(1-ethylpyrazol-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 66716893
1-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,3-diazinan-2-one
CID 66748686
4-[[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-methylcyclohexan-1-ol
CID 56836651
5-[2-(3-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 66717262
5-[5-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 46941214
4-[2-(cyclohexylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
CID 58285765
4-[(5-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]cyclohexan-1-ol
CID 58285839
4-[[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]-N-ethylpiperidine-1-carboxamide
CID 66749413

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 56836649) is 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is Nc1ncc(-c2cnc3sc(NC4CCC(=NOCCF)CC4)nn23)cc1C(F)(F)F.
What is the InChIKey of 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is DHDYZXPVISKUIP-NVJOKUIPSA-N. The full InChI is InChI=1S/C18H19F4N7OS/c19-5-6-30-28-12-3-1-11(2-4-12)26-16-27-29-14(9-25-17(29)31-16)10-7-13(18(20,21)22)15(23)24-8-10/h7-9,11H,1-6H2,(H2,23,24)(H,26,27)/b28-12-.
What are the key properties of 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 457.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[4-(2-fluoroethoxyimino)cyclohexyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 56836649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).