[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

C74H56ClF16N9O12S8 — CID 160901490

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(Cl)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(O)c1cc2ccc(C(F)(F)F)cc2s1.O=C(O)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3F)C2)CC1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F4N4O2S2.C12H10FNO4S2.C11H16N4OS.C10H3ClF4OS.C10H4F4O2S.C10H5F3O2S/c22-16-14-2-1-12(21(23,24)25)9-15(14)33-17(16)19(30)29-10-13(11-29)27-4-6-28(7-5-27)20(31)18-26-3-8-32-18;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;11-9(16)8-7(12)5-2-1-4(10(13,14)15)3-6(5)17-8;11-7-5-2-1-4(10(12,13)14)3-6(5)17-8(7)9(15)16;11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-3,8-9,13H,4-7,10-11H2;1-10H;1,6,9,12H,2-5,7-8H2;1-3H;1-3H,(H,15,16);1-4H,(H,14,15)
InChIKeySPOHQJMKFSDSNF-UHFFFAOYSA-N
MW1859.27 g/mol
LogP17.44
Rot. Bonds12

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 160901490) has the molecular formula C74H56ClF16N9O12S8 and a molecular weight of 1859.27 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID160901490
Molecular FormulaC74H56ClF16N9O12S8
Molecular Weight1859.27 g/mol
Exact Mass1857.12
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(Cl)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(O)c1cc2ccc(C(F)(F)F)cc2s1.O=C(O)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3F)C2)CC1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F4N4O2S2.C12H10FNO4S2.C11H16N4OS.C10H3ClF4OS.C10H4F4O2S.C10H5F3O2S/c22-16-14-2-1-12(21(23,24)25)9-15(14)33-17(16)19(30)29-10-13(11-29)27-4-6-28(7-5-27)20(31)18-26-3-8-32-18;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;11-9(16)8-7(12)5-2-1-4(10(13,14)15)3-6(5)17-8;11-7-5-2-1-4(10(12,13)14)3-6(5)17-8(7)9(15)16;11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-3,8-9,13H,4-7,10-11H2;1-10H;1,6,9,12H,2-5,7-8H2;1-3H;1-3H,(H,15,16);1-4H,(H,14,15)
InChIKeySPOHQJMKFSDSNF-UHFFFAOYSA-N
XLogP17.44
TPSA268.41 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.27
LogP ≤ 517.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 160901490) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is O=C(Cl)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(O)c1cc2ccc(C(F)(F)F)cc2s1.O=C(O)c1sc2cc(C(F)(F)F)ccc2c1F.O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3F)C2)CC1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is SPOHQJMKFSDSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S2.C12H10FNO4S2.C11H16N4OS.C10H3ClF4OS.C10H4F4O2S.C10H5F3O2S/c22-16-14-2-1-12(21(23,24)25)9-15(14)33-17(16)19(30)29-10-13(11-29)27-4-6-28(7-5-27)20(31)18-26-3-8-32-18;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;11-9(16)8-7(12)5-2-1-4(10(13,14)15)3-6(5)17-8;11-7-5-2-1-4(10(12,13)14)3-6(5)17-8(7)9(15)16;11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-3,8-9,13H,4-7,10-11H2;1-10H;1,6,9,12H,2-5,7-8H2;1-3H;1-3H,(H,15,16);1-4H,(H,14,15).
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 1859.27 g/mol, XLogP of 17.44, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 160901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).