[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane

C70H78F9IN12O7S2 — CID 158405770

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane (PubChem CID 158405770) has the molecular formula C70H78F9IN12O7S2 and a molecular weight of 1561.49 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane
• PubChem CID: 158405770
• Molecular Formula: C70H78F9IN12O7S2
• Molecular Weight: 1561.49 g/mol
• Exact Mass: 1560.45
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane
• SMILES: C.C.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(ccn2CC(F)F)c1.FC(F)(F)CI.O=C(O)c1ccc2c(ccn2CC(F)F)c1.O=C(c1ccc2c(ccn2CC(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C22H23F2N5O2S.C12H11F2NO.C11H9F2NO2.C11H16N4OS.C10H9NO.C2H2F3I.2CH4/c23-19(24)14-28-5-3-15-11-16(1-2-18(15)28)21(30)29-12-17(13-29)26-6-8-27(9-7-26)22(31)20-25-4-10-32-20;1-8(16)9-2-3-11-10(6-9)4-5-15(11)7-12(13)14;12-10(13)6-14-4-3-7-5-8(11(15)16)1-2-9(7)14;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-7(12)8-2-3-10-9(6-8)4-5-11-10;3-2(4,5)1-6;;/h1-5,10-11,17,19H,6-9,12-14H2;2-6,12H,7H2,1H3;1-5,10H,6H2,(H,15,16);1,6,9,12H,2-5,7-8H2;2-6,11H,1H3;1H2;2*1H4
• InChIKey: GYRCFTFGHXIVMK-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 207.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.49
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane (CID 158405770) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane is C.C.CC(=O)c1ccc2[nH]ccc2c1.CC(=O)c1ccc2c(ccn2CC(F)F)c1.FC(F)(F)CI.O=C(O)c1ccc2c(ccn2CC(F)F)c1.O=C(c1ccc2c(ccn2CC(F)F)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-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane?

The InChIKey is GYRCFTFGHXIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S.C12H11F2NO.C11H9F2NO2.C11H16N4OS.C10H9NO.C2H2F3I.2CH4/c23-19(24)14-28-5-3-15-11-16(1-2-18(15)28)21(30)29-12-17(13-29)26-6-8-27(9-7-26)22(31)20-25-4-10-32-20;1-8(16)9-2-3-11-10(6-9)4-5-15(11)7-12(13)14;12-10(13)6-14-4-3-7-5-8(11(15)16)1-2-9(7)14;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;1-7(12)8-2-3-10-9(6-8)4-5-11-10;3-2(4,5)1-6;;/h1-5,10-11,17,19H,6-9,12-14H2;2-6,12H,7H2,1H3;1-5,10H,6H2,(H,15,16);1,6,9,12H,2-5,7-8H2;2-6,11H,1H3;1H2;2*1H4.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane has a molecular weight of 1561.49 g/mol, XLogP of 13.86, 14 rotatable bonds, 3 hydrogen bond donors, and 16 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-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 158405770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).