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

C22H30FN5S — CID 90317110

IUPAC5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC=N/C=C(\C)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C22H30FN5S/c1-14(13-24-6)15-8-9-17(18(23)10-15)19-25-26-20(29-19)28(7)16-11-21(2,3)27-22(4,5)12-16/h8-10,13,16,27H,6,11-12H2,1-5,7H3/b14-13+
InChIKeyMKCFQZGPABTLJC-BUHFOSPRSA-N
MW415.58 g/mol
LogP5.15
Rot. Bonds5

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

5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90317110) has the molecular formula C22H30FN5S and a molecular weight of 415.58 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90317110
Molecular FormulaC22H30FN5S
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Name5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESC=N/C=C(\C)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C22H30FN5S/c1-14(13-24-6)15-8-9-17(18(23)10-15)19-25-26-20(29-19)28(7)16-11-21(2,3)27-22(4,5)12-16/h8-10,13,16,27H,6,11-12H2,1-5,7H3/b14-13+
InChIKeyMKCFQZGPABTLJC-BUHFOSPRSA-N
XLogP5.15
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-1-(methylideneamino)prop-1-en-2-yl]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-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90317110) is 5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]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-[(E)-1-(methylideneamino)prop-1-en-2-yl]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-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is C=N/C=C(\C)c1ccc(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MKCFQZGPABTLJC-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H30FN5S/c1-14(13-24-6)15-8-9-17(18(23)10-15)19-25-26-20(29-19)28(7)16-11-21(2,3)27-22(4,5)12-16/h8-10,13,16,27H,6,11-12H2,1-5,7H3/b14-13+.
What are the key properties of 5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 415.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[(E)-1-(methylideneamino)prop-1-en-2-yl]phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90317110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).