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

C22H30F2N6OS — CID 90317087

IUPAC5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C(=C\N)c1cc(OC)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1F
InChIInChI=1S/C22H30F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,29H,8-9,26H2,1-6H3/b12-11+,25-10+
InChIKeyVKYHMJBFMXJHQY-CKTWKDMESA-N
MW464.59 g/mol
LogP4.19
Rot. Bonds6

About 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90317087) has the molecular formula C22H30F2N6OS and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90317087
Molecular FormulaC22H30F2N6OS
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC Name5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C/C(=C\N)c1cc(OC)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1F
InChIInChI=1S/C22H30F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,29H,8-9,26H2,1-6H3/b12-11+,25-10+
InChIKeyVKYHMJBFMXJHQY-CKTWKDMESA-N
XLogP4.19
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90317087) is 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is [H]/N=C/C(=C\N)c1cc(OC)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1F.
What is the InChIKey of 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VKYHMJBFMXJHQY-CKTWKDMESA-N. The full InChI is InChI=1S/C22H30F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(12(10-25)11-26)17(23)18(16)24/h7,10-11,13,25,29H,8-9,26H2,1-6H3/b12-11+,25-10+.
What are the key properties of 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-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]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 464.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90317087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).