6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

C20H17FN4S — CID 87645912

IUPAC6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESNCc1cnccc1-c1ccc2nc(NCc3cccc(F)c3)sc2c1
InChIInChI=1S/C20H17FN4S/c21-16-3-1-2-13(8-16)11-24-20-25-18-5-4-14(9-19(18)26-20)17-6-7-23-12-15(17)10-22/h1-9,12H,10-11,22H2,(H,24,25)
InChIKeyIOWMHQRANLFNJU-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.57
Rot. Bonds5

About 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 87645912) has the molecular formula C20H17FN4S and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID87645912
Molecular FormulaC20H17FN4S
Molecular Weight364.45 g/mol
Exact Mass364.12
IUPAC Name6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESNCc1cnccc1-c1ccc2nc(NCc3cccc(F)c3)sc2c1
InChIInChI=1S/C20H17FN4S/c21-16-3-1-2-13(8-16)11-24-20-25-18-5-4-14(9-19(18)26-20)17-6-7-23-12-15(17)10-22/h1-9,12H,10-11,22H2,(H,24,25)
InChIKeyIOWMHQRANLFNJU-UHFFFAOYSA-N
XLogP4.57
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
N-[(3-bromophenyl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79143800
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380035
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-3-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 134203780
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
6-(cyclopropylmethoxy)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380441
2-N-[(3-fluorophenyl)methyl]-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine
CID 68576188
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
6-fluoro-N-(1,2-oxazol-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 81177516

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (CID 87645912) is 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is NCc1cnccc1-c1ccc2nc(NCc3cccc(F)c3)sc2c1.
What is the InChIKey of 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is IOWMHQRANLFNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4S/c21-16-3-1-2-13(8-16)11-24-20-25-18-5-4-14(9-19(18)26-20)17-6-7-23-12-15(17)10-22/h1-9,12H,10-11,22H2,(H,24,25).
What are the key properties of 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 364.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87645912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).