(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine

C19H17ClN4OS — CID 8804995

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyXHVGHMCBNPRNOF-GFCCVEGCSA-N
MW384.89 g/mol
LogP5.19
Rot. Bonds5

About (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine

(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine (PubChem CID 8804995) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
PubChem CID8804995
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyXHVGHMCBNPRNOF-GFCCVEGCSA-N
XLogP5.19
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
CID 8804992
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
CID 120752558
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-(4-chlorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 112807167
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652733
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
1-(5-bromothiophen-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971625
1-(1-benzofuran-2-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 42946170
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
(1S)-1-(2-chlorophenyl)-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 94421822
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 9048224
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine (CID 8804995) is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine is C[C@H](c1nc2ccccc2s1)N(C)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine?
The InChIKey is XHVGHMCBNPRNOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-12(19-21-15-5-3-4-6-16(15)26-19)24(2)11-17-22-18(23-25-17)13-7-9-14(20)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine?
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine has a molecular weight of 384.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 8804995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).