[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C16H13F2N3OS2 — CID 7539638

IUPAC[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C16H13F2N3OS2/c17-10-8-11(18)14-13(9-10)24-16(19-14)21-5-3-20(4-6-21)15(22)12-2-1-7-23-12/h1-2,7-9H,3-6H2
InChIKeyVXVFTCGFLKTKTJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.60
Rot. Bonds2

About [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 7539638) has the molecular formula C16H13F2N3OS2 and a molecular weight of 365.43 g/mol. Its IUPAC name is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID7539638
Molecular FormulaC16H13F2N3OS2
Molecular Weight365.43 g/mol
Exact Mass365.05
IUPAC Name[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIInChI=1S/C16H13F2N3OS2/c17-10-8-11(18)14-13(9-10)24-16(19-14)21-5-3-20(4-6-21)15(22)12-2-1-7-23-12/h1-2,7-9H,3-6H2
InChIKeyVXVFTCGFLKTKTJ-UHFFFAOYSA-N
XLogP3.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 7539638) is [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.
What is the InChIKey of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VXVFTCGFLKTKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS2/c17-10-8-11(18)14-13(9-10)24-16(19-14)21-5-3-20(4-6-21)15(22)12-2-1-7-23-12/h1-2,7-9H,3-6H2.
What are the key properties of [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 365.43 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).