[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane

C121H117BrF6N20O13S2 — CID 158408698

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane
SMILESC.CCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2nn(Cc3ccc(F)cc3)cc2c1.Fc1ccc(CBr)cc1.O=C(O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.O=C(c1ccc2c(cnn2Cc2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C26H25FN6O2S.3C17H15FN2O2.C15H11FN2O2.C11H16N4OS.C10H10N2O2.C7H6BrF.CH4/c27-21-4-1-18(2-5-21)15-33-23-6-3-19(13-20(23)14-29-33)25(34)32-16-22(17-32)30-8-10-31(11-9-30)26(35)24-28-7-12-36-24;2*1-2-22-17(21)13-5-8-16-14(9-13)10-19-20(16)11-12-3-6-15(18)7-4-12;1-2-22-17(21)13-5-8-16-14(9-13)11-20(19-16)10-12-3-6-15(18)7-4-12;16-13-4-1-10(2-5-13)9-18-14-6-3-11(15(19)20)7-12(14)8-17-18;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,12-14,22H,8-11,15-17H2;2*3-10H,2,11H2,1H3;3-9,11H,2,10H2,1H3;1-8H,9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;1H4
InChIKeyGZAIYORXBQUJIR-UHFFFAOYSA-N
MW2317.42 g/mol
LogP21.05
Rot. Bonds25

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane (PubChem CID 158408698) has the molecular formula C121H117BrF6N20O13S2 and a molecular weight of 2317.42 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane
PubChem CID158408698
Molecular FormulaC121H117BrF6N20O13S2
Molecular Weight2317.42 g/mol
Exact Mass2314.76
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane
SMILESC.CCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2nn(Cc3ccc(F)cc3)cc2c1.Fc1ccc(CBr)cc1.O=C(O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.O=C(c1ccc2c(cnn2Cc2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C26H25FN6O2S.3C17H15FN2O2.C15H11FN2O2.C11H16N4OS.C10H10N2O2.C7H6BrF.CH4/c27-21-4-1-18(2-5-21)15-33-23-6-3-19(13-20(23)14-29-33)25(34)32-16-22(17-32)30-8-10-31(11-9-30)26(35)24-28-7-12-36-24;2*1-2-22-17(21)13-5-8-16-14(9-13)10-19-20(16)11-12-3-6-15(18)7-4-12;1-2-22-17(21)13-5-8-16-14(9-13)11-20(19-16)10-12-3-6-15(18)7-4-12;16-13-4-1-10(2-5-13)9-18-14-6-3-11(15(19)20)7-12(14)8-17-18;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,12-14,22H,8-11,15-17H2;2*3-10H,2,11H2,1H3;3-9,11H,2,10H2,1H3;1-8H,9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;1H4
InChIKeyGZAIYORXBQUJIR-UHFFFAOYSA-N
XLogP21.05
TPSA365.50 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002317.42
LogP ≤ 521.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane 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;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane (CID 158408698) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane is C.CCOC(=O)c1ccc2[nH]ncc2c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.CCOC(=O)c1ccc2nn(Cc3ccc(F)cc3)cc2c1.Fc1ccc(CBr)cc1.O=C(O)c1ccc2c(cnn2Cc2ccc(F)cc2)c1.O=C(c1ccc2c(cnn2Cc2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane?
The InChIKey is GZAIYORXBQUJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S.3C17H15FN2O2.C15H11FN2O2.C11H16N4OS.C10H10N2O2.C7H6BrF.CH4/c27-21-4-1-18(2-5-21)15-33-23-6-3-19(13-20(23)14-29-33)25(34)32-16-22(17-32)30-8-10-31(11-9-30)26(35)24-28-7-12-36-24;2*1-2-22-17(21)13-5-8-16-14(9-13)10-19-20(16)11-12-3-6-15(18)7-4-12;1-2-22-17(21)13-5-8-16-14(9-13)11-20(19-16)10-12-3-6-15(18)7-4-12;16-13-4-1-10(2-5-13)9-18-14-6-3-11(15(19)20)7-12(14)8-17-18;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9;8-5-6-1-3-7(9)4-2-6;/h1-7,12-14,22H,8-11,15-17H2;2*3-10H,2,11H2,1H3;3-9,11H,2,10H2,1H3;1-8H,9H2,(H,19,20);1,6,9,12H,2-5,7-8H2;3-6H,2H2,1H3,(H,11,12);1-4H,5H2;1H4.
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane?
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane has a molecular weight of 2317.42 g/mol, XLogP of 21.05, 25 rotatable bonds, 3 hydrogen bond donors, and 30 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;1-(bromomethyl)-4-fluorobenzene;bis(ethyl 1-[(4-fluorophenyl)methyl]indazole-5-carboxylate);ethyl 2-[(4-fluorophenyl)methyl]indazole-5-carboxylate;ethyl 1H-indazole-5-carboxylate;1-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;[1-[(4-fluorophenyl)methyl]indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane is sourced from PubChem (CID 158408698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).