[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C50H48F2N12O5S2 — CID 158232998

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 158232998) has the molecular formula C50H48F2N12O5S2 and a molecular weight of 999.14 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 158232998
• Molecular Formula: C50H48F2N12O5S2
• Molecular Weight: 999.14 g/mol
• Exact Mass: 998.33
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C25H23FN6O2S.C14H9FN2O2.C11H16N4OS/c26-18-2-4-19(5-3-18)32-16-28-21-13-17(1-6-22(21)32)24(33)31-14-20(15-31)29-8-10-30(11-9-29)25(34)23-27-7-12-35-23;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9/h1-7,12-13,16,20H,8-11,14-15H2;1-8H,(H,18,19);1,6,9,12H,2-5,7-8H2
• InChIKey: GEPPOHPXRHVLPB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 178.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 158232998) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)cc1.O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)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-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is GEPPOHPXRHVLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S.C14H9FN2O2.C11H16N4OS/c26-18-2-4-19(5-3-18)32-16-28-21-13-17(1-6-22(21)32)24(33)31-14-20(15-31)29-8-10-30(11-9-29)25(34)23-27-7-12-35-23;15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9/h1-7,12-13,16,20H,8-11,14-15H2;1-8H,(H,18,19);1,6,9,12H,2-5,7-8H2.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 999.14 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 15 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-(4-fluorophenyl)benzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 158232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).