[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile

C116H113N27O13S3 — CID 158472616

About [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile (PubChem CID 158472616) has the molecular formula C116H113N27O13S3 and a molecular weight of 2189.56 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile
• PubChem CID: 158472616
• Molecular Formula: C116H113N27O13S3
• Molecular Weight: 2189.56 g/mol
• Exact Mass: 2187.82
• IUPAC Name: [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile
• SMILES: C.C.COC(=O)c1ccc2c(cnn2Cc2ccc(C#N)cc2)c1.N#Cc1ccc(Cn2ncc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1.N#Cc1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.NC(=O)c1ccc(Cn2ncc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1.NC(=O)c1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.O=C(c1nccs1)N1CCN(C2CNC2)CC1
• InChI: InChI=1S/C27H27N7O3S.C27H25N7O2S.C17H13N3O2.C16H13N3O3.C16H11N3O2.C11H16N4OS.2CH4/c28-24(35)19-3-1-18(2-4-19)15-34-23-6-5-20(13-21(23)14-30-34)26(36)33-16-22(17-33)31-8-10-32(11-9-31)27(37)25-29-7-12-38-25;28-14-19-1-3-20(4-2-19)16-34-24-6-5-21(13-22(24)15-30-34)26(35)33-17-23(18-33)31-8-10-32(11-9-31)27(36)25-29-7-12-37-25;1-22-17(21)14-6-7-16-15(8-14)10-19-20(16)11-13-4-2-12(9-18)3-5-13;17-15(20)11-3-1-10(2-4-11)9-19-14-6-5-12(16(21)22)7-13(14)8-18-19;17-8-11-1-3-12(4-2-11)10-19-15-6-5-13(16(20)21)7-14(15)9-18-19;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;;/h1-7,12-14,22H,8-11,15-17H2,(H2,28,35);1-7,12-13,15,23H,8-11,16-18H2;2-8,10H,11H2,1H3;1-8H,9H2,(H2,17,20)(H,21,22);1-7,9H,10H2,(H,20,21);1,6,9,12H,2-5,7-8H2;2*1H4
• InChIKey: HGNNXPUIWYTDIZ-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 509.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.56
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile?

The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile (CID 158472616) is [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile?

The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile is C.C.COC(=O)c1ccc2c(cnn2Cc2ccc(C#N)cc2)c1.N#Cc1ccc(Cn2ncc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1.N#Cc1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.NC(=O)c1ccc(Cn2ncc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc1.NC(=O)c1ccc(Cn2ncc3cc(C(=O)O)ccc32)cc1.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-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile?

The InChIKey is HGNNXPUIWYTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S.C27H25N7O2S.C17H13N3O2.C16H13N3O3.C16H11N3O2.C11H16N4OS.2CH4/c28-24(35)19-3-1-18(2-4-19)15-34-23-6-5-20(13-21(23)14-30-34)26(36)33-16-22(17-33)31-8-10-32(11-9-31)27(37)25-29-7-12-38-25;28-14-19-1-3-20(4-2-19)16-34-24-6-5-21(13-22(24)15-30-34)26(35)33-17-23(18-33)31-8-10-32(11-9-31)27(36)25-29-7-12-37-25;1-22-17(21)14-6-7-16-15(8-14)10-19-20(16)11-13-4-2-12(9-18)3-5-13;17-15(20)11-3-1-10(2-4-11)9-19-14-6-5-12(16(21)22)7-13(14)8-18-19;17-8-11-1-3-12(4-2-11)10-19-15-6-5-13(16(20)21)7-14(15)9-18-19;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;;/h1-7,12-14,22H,8-11,15-17H2,(H2,28,35);1-7,12-13,15,23H,8-11,16-18H2;2-8,10H,11H2,1H3;1-8H,9H2,(H2,17,20)(H,21,22);1-7,9H,10H2,(H,20,21);1,6,9,12H,2-5,7-8H2;2*1H4.

What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile?

[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-[(4-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile has a molecular weight of 2189.56 g/mol, XLogP of 13.04, 23 rotatable bonds, 5 hydrogen bond donors, and 34 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-carbamoylphenyl)methyl]indazole-5-carboxylic acid;1-[(4-cyanophenyl)methyl]indazole-5-carboxylic acid;methane;methyl 1-[(4-cyanophenyl)methyl]indazole-5-carboxylate;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzamide;4-[[5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]indazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158472616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).