N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine

C21H25FN4OS — CID 18460632

IUPACN-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1N1CCN(CCNc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-13-11-25(12-14-26)10-9-23-21-24-17-8-7-16(22)15-20(17)28-21/h3-8,15H,2,9-14H2,1H3,(H,23,24)
InChIKeyVFUQGZMBZFFABC-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.07
Rot. Bonds7

About N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine

N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 18460632) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID18460632
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC NameN-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1N1CCN(CCNc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-13-11-25(12-14-26)10-9-23-21-24-17-8-7-16(22)15-20(17)28-21/h3-8,15H,2,9-14H2,1H3,(H,23,24)
InChIKeyVFUQGZMBZFFABC-UHFFFAOYSA-N
XLogP4.07
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine (CID 18460632) is N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine is CCOc1ccccc1N1CCN(CCNc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is VFUQGZMBZFFABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-2-27-19-6-4-3-5-18(19)26-13-11-25(12-14-26)10-9-23-21-24-17-8-7-16(22)15-20(17)28-21/h3-8,15H,2,9-14H2,1H3,(H,23,24).
What are the key properties of N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine?
N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 400.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 18460632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).