5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C23H31F3N6S — CID 162623086

IUPAC5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N6S/c1-21(2)10-16(11-22(3,4)31-21)32(6)20-30-29-19(33-20)17-8-7-14(15(12-27)13-28-5)9-18(17)23(24,25)26/h7-9,12-13,16,31H,10-11,27H2,1-6H3/b15-12?,28-13+
InChIKeyBZXGHLFRXGHVOT-QLFLZGFISA-N
MW480.60 g/mol
LogP4.97
Rot. Bonds5

About 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 162623086) has the molecular formula C23H31F3N6S and a molecular weight of 480.60 g/mol. Its IUPAC name is 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID162623086
Molecular FormulaC23H31F3N6S
Molecular Weight480.60 g/mol
Exact Mass480.23
IUPAC Name5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(C(F)(F)F)c1
InChIInChI=1S/C23H31F3N6S/c1-21(2)10-16(11-22(3,4)31-21)32(6)20-30-29-19(33-20)17-8-7-14(15(12-27)13-28-5)9-18(17)23(24,25)26/h7-9,12-13,16,31H,10-11,27H2,1-6H3/b15-12?,28-13+
InChIKeyBZXGHLFRXGHVOT-QLFLZGFISA-N
XLogP4.97
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 162623086) is 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is C/N=C/C(=CN)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BZXGHLFRXGHVOT-QLFLZGFISA-N. The full InChI is InChI=1S/C23H31F3N6S/c1-21(2)10-16(11-22(3,4)31-21)32(6)20-30-29-19(33-20)17-8-7-14(15(12-27)13-28-5)9-18(17)23(24,25)26/h7-9,12-13,16,31H,10-11,27H2,1-6H3/b15-12?,28-13+.
What are the key properties of 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 480.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(trifluoromethyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 162623086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).