N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine

C18H19FN4OS — CID 71479090

IUPACN-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCNCC3)ccc2s1
InChIInChI=1S/C18H19FN4OS/c1-24-16-4-2-12(19)10-14(16)21-18-22-15-11-13(3-5-17(15)25-18)23-8-6-20-7-9-23/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)
InChIKeyNNNQNHFHTGWYKM-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.60
Rot. Bonds4

About N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine

N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine (PubChem CID 71479090) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
PubChem CID71479090
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCNCC3)ccc2s1
InChIInChI=1S/C18H19FN4OS/c1-24-16-4-2-12(19)10-14(16)21-18-22-15-11-13(3-5-17(15)25-18)23-8-6-20-7-9-23/h2-5,10-11,20H,6-9H2,1H3,(H,21,22)
InChIKeyNNNQNHFHTGWYKM-UHFFFAOYSA-N
XLogP3.60
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine (CID 71479090) is N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine is COc1ccc(F)cc1Nc1nc2cc(N3CCNCC3)ccc2s1.
What is the InChIKey of N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine?
The InChIKey is NNNQNHFHTGWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-24-16-4-2-12(19)10-14(16)21-18-22-15-11-13(3-5-17(15)25-18)23-8-6-20-7-9-23/h2-5,10-11,20H,6-9H2,1H3,(H,21,22).
What are the key properties of N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine?
N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine has a molecular weight of 358.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71479090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).