N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine

C22H24F2N2O2S — CID 55832817

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine
SMILESCCOc1cc(CN(C)Cc2csc(Cc3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O2S/c1-3-27-20-11-17(9-10-19(20)28-22(23)24)13-26(2)14-18-15-29-21(25-18)12-16-7-5-4-6-8-16/h4-11,15,22H,3,12-14H2,1-2H3
InChIKeyNDNHHHMDMWZJJE-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.37
Rot. Bonds10

About N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine (PubChem CID 55832817) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine
PubChem CID55832817
Molecular FormulaC22H24F2N2O2S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine
SMILESCCOc1cc(CN(C)Cc2csc(Cc3ccccc3)n2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O2S/c1-3-27-20-11-17(9-10-19(20)28-22(23)24)13-26(2)14-18-15-29-21(25-18)12-16-7-5-4-6-8-16/h4-11,15,22H,3,12-14H2,1-2H3
InChIKeyNDNHHHMDMWZJJE-UHFFFAOYSA-N
XLogP5.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine (CID 55832817) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine is CCOc1cc(CN(C)Cc2csc(Cc3ccccc3)n2)ccc1OC(F)F.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine?
The InChIKey is NDNHHHMDMWZJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c1-3-27-20-11-17(9-10-19(20)28-22(23)24)13-26(2)14-18-15-29-21(25-18)12-16-7-5-4-6-8-16/h4-11,15,22H,3,12-14H2,1-2H3.
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine has a molecular weight of 418.51 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 55832817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).