1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione

C85H100F2N20O12S3 — CID 158383634

About 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione

1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione (PubChem CID 158383634) has the molecular formula C85H100F2N20O12S3 and a molecular weight of 1728.06 g/mol. Its IUPAC name is 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione.

Molecular Properties

• Compound Name: 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione
• PubChem CID: 158383634
• Molecular Formula: C85H100F2N20O12S3
• Molecular Weight: 1728.06 g/mol
• Exact Mass: 1726.70
• IUPAC Name: 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCN(C(=S)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(C(=O)N1CCN(C(=S)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.S=C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C22H18FN7O2S.C16H22N2O3.C16H22N2O2S.C11H6FN5O3.C11H14N2S.C9H18N2O2/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)21(32)28-8-10-29(11-9-28)22(33)14-4-2-1-3-5-14;1-16(2,3)21-15(20)18-11-9-17(10-12-18)14(19)13-7-5-4-6-8-13;1-16(2,3)20-15(19)18-11-9-17(10-12-18)14(21)13-7-5-4-6-8-13;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h1-7,12-13,24H,8-11H2;2*4-8H,9-12H2,1-3H3;1-4,13H,(H,19,20);1-5,12H,6-9H2;10H,4-7H2,1-3H3
• InChIKey: GWCHLVPJOXUETR-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 353.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.06
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione?

The IUPAC name of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione (CID 158383634) is 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione.

What is the SMILES notation for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione?

The canonical SMILES for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCN(C(=S)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(C(=O)N1CCN(C(=S)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.S=C(c1ccccc1)N1CCNCC1.

What is the InChIKey of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione?

The InChIKey is GWCHLVPJOXUETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S.C16H22N2O3.C16H22N2O2S.C11H6FN5O3.C11H14N2S.C9H18N2O2/c23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)21(32)28-8-10-29(11-9-28)22(33)14-4-2-1-3-5-14;1-16(2,3)21-15(20)18-11-9-17(10-12-18)14(19)13-7-5-4-6-8-13;1-16(2,3)20-15(19)18-11-9-17(10-12-18)14(21)13-7-5-4-6-8-13;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h1-7,12-13,24H,8-11H2;2*4-8H,9-12H2,1-3H3;1-4,13H,(H,19,20);1-5,12H,6-9H2;10H,4-7H2,1-3H3.

What are the key properties of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione?

1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione has a molecular weight of 1728.06 g/mol, XLogP of 9.92, 10 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;tert-butyl 4-(benzenecarbonothioyl)piperazine-1-carboxylate;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;phenyl(piperazin-1-yl)methanethione is sourced from PubChem (CID 158383634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).