N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

C21H19N3OS — CID 112812417

IUPACN-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)Cc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C21H19N3OS/c1-3-7-17(8-4-1)13-24(14-18-9-5-2-6-10-18)15-20-22-21(25-23-20)19-11-12-26-16-19/h1-12,16H,13-15H2
InChIKeyRSGHFOMXQWGFQK-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.00
Rot. Bonds7

About N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (PubChem CID 112812417) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
PubChem CID112812417
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)Cc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C21H19N3OS/c1-3-7-17(8-4-1)13-24(14-18-9-5-2-6-10-18)15-20-22-21(25-23-20)19-11-12-26-16-19/h1-12,16H,13-15H2
InChIKeyRSGHFOMXQWGFQK-UHFFFAOYSA-N
XLogP5.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 112829057
N-butyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]butan-1-amine
CID 112815205
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
2-[propyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 60775128
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 112815198
methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate
CID 75384594
2-[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636569
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
CID 43169810
2-[cyclohexyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 62016020
2-phenoxy-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 167747987
N-propyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]azetidin-3-amine
CID 66215907

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (CID 112812417) is N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is c1ccc(CN(Cc2ccccc2)Cc2noc(-c3ccsc3)n2)cc1.
What is the InChIKey of N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is RSGHFOMXQWGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-7-17(8-4-1)13-24(14-18-9-5-2-6-10-18)15-20-22-21(25-23-20)19-11-12-26-16-19/h1-12,16H,13-15H2.
What are the key properties of N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 361.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 112812417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).