1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine

C16H16FN3OS — CID 131904148

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1cc(F)ccc1CN(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C16H16FN3OS/c1-20(10-12-4-5-13(17)8-16(12)21-2)9-11-3-6-14-15(7-11)19-22-18-14/h3-8H,9-10H2,1-2H3
InChIKeyAKZDDPXKBHGCRX-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.47
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine (PubChem CID 131904148) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine
PubChem CID131904148
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1cc(F)ccc1CN(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C16H16FN3OS/c1-20(10-12-4-5-13(17)8-16(12)21-2)9-11-3-6-14-15(7-11)19-22-18-14/h3-8H,9-10H2,1-2H3
InChIKeyAKZDDPXKBHGCRX-UHFFFAOYSA-N
XLogP3.47
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,1,3-benzothiadiazol-5-yl)-N-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylmethanamine
CID 25281362
[4-fluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64770076
[4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxyphenyl]methanamine
CID 106785236
[4-fluoro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769510
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91834795
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 70727903
N-[(3,4-dimethoxyphenyl)methyl]-6-fluoro-N-methyl-1,3-benzoxazol-2-amine
CID 171323965
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208321
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
[2-methoxy-4-[[methyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]methanamine
CID 106785650

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine (CID 131904148) is 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine is COc1cc(F)ccc1CN(C)Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine?
The InChIKey is AKZDDPXKBHGCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-20(10-12-4-5-13(17)8-16(12)21-2)9-11-3-6-14-15(7-11)19-22-18-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine has a molecular weight of 317.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-[(4-fluoro-2-methoxyphenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 131904148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).