N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine

C22H24F2N4O3S — CID 147770669

IUPACN-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1cc(C)cc(Oc2cc(F)c(CNc3nc(CN4CCOCC4)ns3)cc2F)c1
InChIInChI=1S/C22H24F2N4O3S/c1-14-7-16(29-2)10-17(8-14)31-20-11-18(23)15(9-19(20)24)12-25-22-26-21(27-32-22)13-28-3-5-30-6-4-28/h7-11H,3-6,12-13H2,1-2H3,(H,25,26,27)
InChIKeyHFWAUTUNUBBYHH-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.37
Rot. Bonds8

About N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine

N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 147770669) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
PubChem CID147770669
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1cc(C)cc(Oc2cc(F)c(CNc3nc(CN4CCOCC4)ns3)cc2F)c1
InChIInChI=1S/C22H24F2N4O3S/c1-14-7-16(29-2)10-17(8-14)31-20-11-18(23)15(9-19(20)24)12-25-22-26-21(27-32-22)13-28-3-5-30-6-4-28/h7-11H,3-6,12-13H2,1-2H3,(H,25,26,27)
InChIKeyHFWAUTUNUBBYHH-UHFFFAOYSA-N
XLogP4.37
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine (CID 147770669) is N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine is COc1cc(C)cc(Oc2cc(F)c(CNc3nc(CN4CCOCC4)ns3)cc2F)c1.
What is the InChIKey of N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is HFWAUTUNUBBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-14-7-16(29-2)10-17(8-14)31-20-11-18(23)15(9-19(20)24)12-25-22-26-21(27-32-22)13-28-3-5-30-6-4-28/h7-11H,3-6,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine?
N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 462.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-difluoro-4-(3-methoxy-5-methylphenoxy)phenyl]methyl]-3-(morpholin-4-ylmethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 147770669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).