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

C23H23N3OS — CID 45209226

IUPACN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESCC(c1cccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3
InChIKeyYMVZNLFSCPAPNW-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.50
Rot. Bonds7

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

N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine (PubChem CID 45209226) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
PubChem CID45209226
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESCC(c1cccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3
InChIKeyYMVZNLFSCPAPNW-UHFFFAOYSA-N
XLogP5.50
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(2-thienylmethyl)methanamine
CID 16191033
N-methyl-1-(1-morpholin-4-ylcyclohexyl)-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine
CID 16191766
N-isopropyl-2-[(4-methylphenyl)thio]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2219800
N-methyl-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-thienyl)ethanamine
CID 16191290
5-[(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16190769
N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
CID 25370031
N-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(phenylthio)acetamide
CID 2226307
N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)thiophene-2-carboxamide
CID 2231249
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine
CID 16187721
1-Methyl-2-phenyl-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
CID 16191582
2-(2-Fluorophenyl)-1-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 38219307
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 45805706

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
The IUPAC name of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine (CID 45209226) is N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine is CC(c1cccs1)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-thiophen-2-ylethanamine?
The InChIKey is YMVZNLFSCPAPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3.
What are the key properties of N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
N-[(3-benzhydryl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine has a molecular weight of 389.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-thiophen-2-ylethanamine is sourced from PubChem (CID 45209226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).