N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C19H18N4OS — CID 35881185

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccccc1-c1noc(CN(C)Cc2nc3ccccc3s2)n1
InChIInChI=1S/C19H18N4OS/c1-13-7-3-4-8-14(13)19-21-17(24-22-19)11-23(2)12-18-20-15-9-5-6-10-16(15)25-18/h3-10H,11-12H2,1-2H3
InChIKeyKYRCZZIDESCIPX-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.29
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 35881185) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID35881185
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccccc1-c1noc(CN(C)Cc2nc3ccccc3s2)n1
InChIInChI=1S/C19H18N4OS/c1-13-7-3-4-8-14(13)19-21-17(24-22-19)11-23(2)12-18-20-15-9-5-6-10-16(15)25-18/h3-10H,11-12H2,1-2H3
InChIKeyKYRCZZIDESCIPX-UHFFFAOYSA-N
XLogP4.29
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine
CID 34760718
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 8802346
2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propan-1-ol
CID 112548713
2-methoxy-N-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 99639452
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N-methyl-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(1,2-oxazol-3-yl)ethanamine
CID 50964223
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345566
2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34136028
N-(2,3-dimethylphenyl)-2-[methyl-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]acetamide
CID 38511433
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 36746928

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 35881185) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1ccccc1-c1noc(CN(C)Cc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is KYRCZZIDESCIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-7-3-4-8-14(13)19-21-17(24-22-19)11-23(2)12-18-20-15-9-5-6-10-16(15)25-18/h3-10H,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 350.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 35881185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).