5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C21H29FN6S — CID 123434010

IUPAC5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H29FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19-26-25-18(29-19)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-7,9-10,14,23-24,27H,8,11-12H2,1-5H3/b23-9+,24-17+
InChIKeySWLYOGGEBZRJSA-ZPSCWRFNSA-N
MW416.57 g/mol
LogP4.50
Rot. Bonds6

About 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 123434010) has the molecular formula C21H29FN6S and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID123434010
Molecular FormulaC21H29FN6S
Molecular Weight416.57 g/mol
Exact Mass416.22
IUPAC Name5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H29FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19-26-25-18(29-19)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-7,9-10,14,23-24,27H,8,11-12H2,1-5H3/b23-9+,24-17+
InChIKeySWLYOGGEBZRJSA-ZPSCWRFNSA-N
XLogP4.50
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
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-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 123434010) is 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is [H]/N=C/C/C(=N\[H])c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SWLYOGGEBZRJSA-ZPSCWRFNSA-N. The full InChI is InChI=1S/C21H29FN6S/c1-20(2)11-14(12-21(3,4)27-20)28(5)19-26-25-18(29-19)15-7-6-13(10-16(15)22)17(24)8-9-23/h6-7,9-10,14,23-24,27H,8,11-12H2,1-5H3/b23-9+,24-17+.
What are the key properties of 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 416.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(3-iminopropanimidoyl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123434010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).