[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone

C58H58F10N6O8S5 — CID 158413488

IUPAC[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone
SMILESCC(=O)c1ccc(C(F)(F)F)cc1F.COC(=O)CS.Cc1c(C(=O)N2CC(C3CCN(C(=O)c4nccs4)CC3)C2)sc2cc(C(F)(F)F)ccc12.Cc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12.O=C(c1nccs1)N1CCC(C2CNC2)CC1
InChIInChI=1S/C23H22F3N3O2S2.C12H17N3OS.C11H7F3O2S.C9H6F4O.C3H6O2S/c1-13-17-3-2-16(23(24,25)26)10-18(17)33-19(13)21(30)29-11-15(12-29)14-4-7-28(8-5-14)22(31)20-27-6-9-32-20;16-12(11-14-3-6-17-11)15-4-1-9(2-5-15)10-7-13-8-10;1-5-7-3-2-6(11(12,13)14)4-8(7)17-9(5)10(15)16;1-5(14)7-3-2-6(4-8(7)10)9(11,12)13;1-5-3(4)2-6/h2-3,6,9-10,14-15H,4-5,7-8,11-12H2,1H3;3,6,9-10,13H,1-2,4-5,7-8H2;2-4H,1H3,(H,15,16);2-4H,1H3;6H,2H2,1H3
InChIKeyGZPCJRRVSVWIBS-UHFFFAOYSA-N
MW1317.45 g/mol
LogP13.59
Rot. Bonds8

About [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone

[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone (PubChem CID 158413488) has the molecular formula C58H58F10N6O8S5 and a molecular weight of 1317.45 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone
PubChem CID158413488
Molecular FormulaC58H58F10N6O8S5
Molecular Weight1317.45 g/mol
Exact Mass1316.28
IUPAC Name[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone
SMILESCC(=O)c1ccc(C(F)(F)F)cc1F.COC(=O)CS.Cc1c(C(=O)N2CC(C3CCN(C(=O)c4nccs4)CC3)C2)sc2cc(C(F)(F)F)ccc12.Cc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12.O=C(c1nccs1)N1CCC(C2CNC2)CC1
InChIInChI=1S/C23H22F3N3O2S2.C12H17N3OS.C11H7F3O2S.C9H6F4O.C3H6O2S/c1-13-17-3-2-16(23(24,25)26)10-18(17)33-19(13)21(30)29-11-15(12-29)14-4-7-28(8-5-14)22(31)20-27-6-9-32-20;16-12(11-14-3-6-17-11)15-4-1-9(2-5-15)10-7-13-8-10;1-5-7-3-2-6(11(12,13)14)4-8(7)17-9(5)10(15)16;1-5(14)7-3-2-6(4-8(7)10)9(11,12)13;1-5-3(4)2-6/h2-3,6,9-10,14-15H,4-5,7-8,11-12H2,1H3;3,6,9-10,13H,1-2,4-5,7-8H2;2-4H,1H3,(H,15,16);2-4H,1H3;6H,2H2,1H3
InChIKeyGZPCJRRVSVWIBS-UHFFFAOYSA-N
XLogP13.59
TPSA179.41 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.45
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone?
The IUPAC name of [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone (CID 158413488) is [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone?
The canonical SMILES for [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone is CC(=O)c1ccc(C(F)(F)F)cc1F.COC(=O)CS.Cc1c(C(=O)N2CC(C3CCN(C(=O)c4nccs4)CC3)C2)sc2cc(C(F)(F)F)ccc12.Cc1c(C(=O)O)sc2cc(C(F)(F)F)ccc12.O=C(c1nccs1)N1CCC(C2CNC2)CC1.
What is the InChIKey of [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone?
The InChIKey is GZPCJRRVSVWIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S2.C12H17N3OS.C11H7F3O2S.C9H6F4O.C3H6O2S/c1-13-17-3-2-16(23(24,25)26)10-18(17)33-19(13)21(30)29-11-15(12-29)14-4-7-28(8-5-14)22(31)20-27-6-9-32-20;16-12(11-14-3-6-17-11)15-4-1-9(2-5-15)10-7-13-8-10;1-5-7-3-2-6(11(12,13)14)4-8(7)17-9(5)10(15)16;1-5(14)7-3-2-6(4-8(7)10)9(11,12)13;1-5-3(4)2-6/h2-3,6,9-10,14-15H,4-5,7-8,11-12H2,1H3;3,6,9-10,13H,1-2,4-5,7-8H2;2-4H,1H3,(H,15,16);2-4H,1H3;6H,2H2,1H3.
What are the key properties of [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone?
[4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone has a molecular weight of 1317.45 g/mol, XLogP of 13.59, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanone;methyl 2-sulfanylacetate;3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[1-(1,3-thiazole-2-carbonyl)piperidin-4-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 158413488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).