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

C21H25FN4OS — CID 71478930

IUPACN-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCN(C(C)C)CC3)ccc2s1
InChIInChI=1S/C21H25FN4OS/c1-14(2)25-8-10-26(11-9-25)16-5-7-20-18(13-16)24-21(28-20)23-17-12-15(22)4-6-19(17)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,23,24)
InChIKeyHHBALNOENSJQHO-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.72
Rot. Bonds5

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

N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine (PubChem CID 71478930) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
PubChem CID71478930
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC NameN-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCN(C(C)C)CC3)ccc2s1
InChIInChI=1S/C21H25FN4OS/c1-14(2)25-8-10-26(11-9-25)16-5-7-20-18(13-16)24-21(28-20)23-17-12-15(22)4-6-19(17)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,23,24)
InChIKeyHHBALNOENSJQHO-UHFFFAOYSA-N
XLogP4.72
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine (CID 71478930) is N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine is COc1ccc(F)cc1Nc1nc2cc(N3CCN(C(C)C)CC3)ccc2s1.
What is the InChIKey of N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HHBALNOENSJQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-14(2)25-8-10-26(11-9-25)16-5-7-20-18(13-16)24-21(28-20)23-17-12-15(22)4-6-19(17)27-3/h4-7,12-14H,8-11H2,1-3H3,(H,23,24).
What are the key properties of N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine?
N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine has a molecular weight of 400.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxyphenyl)-5-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71478930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).