2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide

C32H24F2N6O2S2 — CID 130248002

IUPAC2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide
SMILESNC(=O)N1CCN(C(N)=O)C(c2ccc3sc(-c4cccc(F)c4)nc3c2)(c2ccc3sc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C32H24F2N6O2S2/c33-22-5-1-3-18(13-22)28-37-24-15-20(7-9-26(24)43-28)32(17-39(30(35)41)11-12-40(32)31(36)42)21-8-10-27-25(16-21)38-29(44-27)19-4-2-6-23(34)14-19/h1-10,13-16H,11-12,17H2,(H2,35,41)(H2,36,42)
InChIKeyCVGNPSQDHOIVAV-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.54
Rot. Bonds4

About 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide

2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide (PubChem CID 130248002) has the molecular formula C32H24F2N6O2S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide
PubChem CID130248002
Molecular FormulaC32H24F2N6O2S2
Molecular Weight626.71 g/mol
Exact Mass626.14
IUPAC Name2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide
SMILESNC(=O)N1CCN(C(N)=O)C(c2ccc3sc(-c4cccc(F)c4)nc3c2)(c2ccc3sc(-c4cccc(F)c4)nc3c2)C1
InChIInChI=1S/C32H24F2N6O2S2/c33-22-5-1-3-18(13-22)28-37-24-15-20(7-9-26(24)43-28)32(17-39(30(35)41)11-12-40(32)31(36)42)21-8-10-27-25(16-21)38-29(44-27)19-4-2-6-23(34)14-19/h1-10,13-16H,11-12,17H2,(H2,35,41)(H2,36,42)
InChIKeyCVGNPSQDHOIVAV-UHFFFAOYSA-N
XLogP6.54
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide?
The IUPAC name of 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide (CID 130248002) is 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide.
What is the SMILES notation for 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide?
The canonical SMILES for 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide is NC(=O)N1CCN(C(N)=O)C(c2ccc3sc(-c4cccc(F)c4)nc3c2)(c2ccc3sc(-c4cccc(F)c4)nc3c2)C1.
What is the InChIKey of 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide?
The InChIKey is CVGNPSQDHOIVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N6O2S2/c33-22-5-1-3-18(13-22)28-37-24-15-20(7-9-26(24)43-28)32(17-39(30(35)41)11-12-40(32)31(36)42)21-8-10-27-25(16-21)38-29(44-27)19-4-2-6-23(34)14-19/h1-10,13-16H,11-12,17H2,(H2,35,41)(H2,36,42).
What are the key properties of 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide?
2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide has a molecular weight of 626.71 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]piperazine-1,4-dicarboxamide is sourced from PubChem (CID 130248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).