5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C21H28F2N6S — CID 90317097

IUPAC5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H28F2N6S/c1-20(2)8-14(9-21(3,4)28-20)29(5)19-27-26-18(30-19)17-15(22)6-12(7-16(17)23)13(10-24)11-25/h6-7,10-11,14,24,28H,8-9,25H2,1-5H3/b13-11+,24-10+
InChIKeySSZFNWPJADZTJZ-OOWZPXFRSA-N
MW434.56 g/mol
LogP4.18
Rot. Bonds5

About 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90317097) has the molecular formula C21H28F2N6S and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90317097
Molecular FormulaC21H28F2N6S
Molecular Weight434.56 g/mol
Exact Mass434.21
IUPAC Name5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H28F2N6S/c1-20(2)8-14(9-21(3,4)28-20)29(5)19-27-26-18(30-19)17-15(22)6-12(7-16(17)23)13(10-24)11-25/h6-7,10-11,14,24,28H,8-9,25H2,1-5H3/b13-11+,24-10+
InChIKeySSZFNWPJADZTJZ-OOWZPXFRSA-N
XLogP4.18
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.18
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-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90317097) is 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is [H]/N=C/C(=C\N)c1cc(F)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1.
What is the InChIKey of 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SSZFNWPJADZTJZ-OOWZPXFRSA-N. The full InChI is InChI=1S/C21H28F2N6S/c1-20(2)8-14(9-21(3,4)28-20)29(5)19-27-26-18(30-19)17-15(22)6-12(7-16(17)23)13(10-24)11-25/h6-7,10-11,14,24,28H,8-9,25H2,1-5H3/b13-11+,24-10+.
What are the key properties of 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 434.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-difluorophenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90317097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).