1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

C16H14N6OS — CID 70751638

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C16H14N6OS/c1-22(9-11-2-3-13-14(8-11)21-24-20-13)10-15-18-16(19-23-15)12-4-6-17-7-5-12/h2-8H,9-10H2,1H3
InChIKeyHNWDYGLZGWTRAA-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.77
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine (PubChem CID 70751638) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
PubChem CID70751638
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1nc(-c2ccncc2)no1
InChIInChI=1S/C16H14N6OS/c1-22(9-11-2-3-13-14(8-11)21-24-20-13)10-15-18-16(19-23-15)12-4-6-17-7-5-12/h2-8H,9-10H2,1H3
InChIKeyHNWDYGLZGWTRAA-UHFFFAOYSA-N
XLogP2.77
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 91835903
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 70727903
methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42196053
1-(3,4-dichlorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9251541
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
CID 42244756
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
6-methyl-3-[[methyl-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-1H-quinolin-2-one
CID 56757986
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
1-(2-chloro-4-ethoxy-5-methoxyphenyl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 46989678
N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;dihydrochloride
CID 154895780

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine (CID 70751638) is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine is CN(Cc1ccc2nsnc2c1)Cc1nc(-c2ccncc2)no1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
The InChIKey is HNWDYGLZGWTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-22(9-11-2-3-13-14(8-11)21-24-20-13)10-15-18-16(19-23-15)12-4-6-17-7-5-12/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine has a molecular weight of 338.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 70751638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).