N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

C20H23N3O3S — CID 95292421

IUPACN-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CN(Cc1noc(-c2cccs2)n1)C[C@@H]1CCCO1
InChIInChI=1S/C20H23N3O3S/c1-24-17-8-3-2-6-15(17)12-23(13-16-7-4-10-25-16)14-19-21-20(26-22-19)18-9-5-11-27-18/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3/t16-/m0/s1
InChIKeyRXKCJTYNFYPVDZ-INIZCTEOSA-N
MW385.49 g/mol
LogP3.99
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine

N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (PubChem CID 95292421) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
PubChem CID95292421
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCOc1ccccc1CN(Cc1noc(-c2cccs2)n1)C[C@@H]1CCCO1
InChIInChI=1S/C20H23N3O3S/c1-24-17-8-3-2-6-15(17)12-23(13-16-7-4-10-25-16)14-19-21-20(26-22-19)18-9-5-11-27-18/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3/t16-/m0/s1
InChIKeyRXKCJTYNFYPVDZ-INIZCTEOSA-N
XLogP3.99
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 94402643
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51964028
N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 95275137
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
5-[[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1,3-thiazol-2-amine
CID 120898761
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
N-[(1-cyclopropyltetrazol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 97189206
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 94541380
2-[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 94402680
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 47034356
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(2-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51497422
N-[(2-methoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497416

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine (CID 95292421) is N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is COc1ccccc1CN(Cc1noc(-c2cccs2)n1)C[C@@H]1CCCO1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is RXKCJTYNFYPVDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-24-17-8-3-2-6-15(17)12-23(13-16-7-4-10-25-16)14-19-21-20(26-22-19)18-9-5-11-27-18/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 385.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 95292421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).