N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine

C25H26FN5OS — CID 71478860

IUPACN-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
SMILESCC(C)Oc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1
InChIInChI=1S/C25H26FN5OS/c1-17(2)32-23-5-3-18(26)15-21(23)28-25-29-22-16-20(4-6-24(22)33-25)31-13-11-30(12-14-31)19-7-9-27-10-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,28,29)
InChIKeyKUPCUGWVIVXHEP-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.69
Rot. Bonds6

About N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine

N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine (PubChem CID 71478860) has the molecular formula C25H26FN5OS and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
PubChem CID71478860
Molecular FormulaC25H26FN5OS
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC NameN-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
SMILESCC(C)Oc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1
InChIInChI=1S/C25H26FN5OS/c1-17(2)32-23-5-3-18(26)15-21(23)28-25-29-22-16-20(4-6-24(22)33-25)31-13-11-30(12-14-31)19-7-9-27-10-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,28,29)
InChIKeyKUPCUGWVIVXHEP-UHFFFAOYSA-N
XLogP5.69
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine (CID 71478860) is N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine is CC(C)Oc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1.
What is the InChIKey of N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The InChIKey is KUPCUGWVIVXHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5OS/c1-17(2)32-23-5-3-18(26)15-21(23)28-25-29-22-16-20(4-6-24(22)33-25)31-13-11-30(12-14-31)19-7-9-27-10-8-19/h3-10,15-17H,11-14H2,1-2H3,(H,28,29).
What are the key properties of N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine has a molecular weight of 463.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-propan-2-yloxyphenyl)-5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71478860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).