N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

C22H22N4OS — CID 45223878

IUPACN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(c1nccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C22H22N4OS/c1-16(22-23-13-14-28-22)26(2)15-19-24-21(25-27-19)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,20H,15H2,1-2H3
InChIKeyXBGCFQHRKOFUHB-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.90
Rot. Bonds7

About N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 45223878) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID45223878
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(c1nccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C22H22N4OS/c1-16(22-23-13-14-28-22)26(2)15-19-24-21(25-27-19)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,20H,15H2,1-2H3
InChIKeyXBGCFQHRKOFUHB-UHFFFAOYSA-N
XLogP4.90
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (CID 45223878) is N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is CC(c1nccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is XBGCFQHRKOFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-16(22-23-13-14-28-22)26(2)15-19-24-21(25-27-19)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,16,20H,15H2,1-2H3.
What are the key properties of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 390.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 45223878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).