4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid

C65H68ClN9O16S3 — CID 159286450

About 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid

4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid (PubChem CID 159286450) has the molecular formula C65H68ClN9O16S3 and a molecular weight of 1362.96 g/mol. Its IUPAC name is 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid
• PubChem CID: 159286450
• Molecular Formula: C65H68ClN9O16S3
• Molecular Weight: 1362.96 g/mol
• Exact Mass: 1361.36
• IUPAC Name: 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid
• SMILES: CCOC(=O)c1sc(Cl)nc1OC1CC2(CC(NC(=O)OCc3ccccc3)C2)C1.COc1nc(OC2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)c(C(=O)O)s1.COc1nc(OC2CC3(CC(NC(=O)c4cnn(-c5ccc(C#N)cc5)c4C)C3)C2)c(C(=O)O)s1
• InChI: InChI=1S/C24H23N5O5S.C21H23ClN2O5S.C20H22N2O6S/c1-13-18(12-26-29(13)16-5-3-14(11-25)4-6-16)20(30)27-15-7-24(8-15)9-17(10-24)34-21-19(22(31)32)35-23(28-21)33-2;1-2-27-18(25)16-17(24-19(22)30-16)29-15-10-21(11-15)8-14(9-21)23-20(26)28-12-13-6-4-3-5-7-13;1-26-19-22-16(15(29-19)17(23)24)28-14-9-20(10-14)7-13(8-20)21-18(25)27-11-12-5-3-2-4-6-12/h3-6,12,15,17H,7-10H2,1-2H3,(H,27,30)(H,31,32);3-7,14-15H,2,8-12H2,1H3,(H,23,26);2-6,13-14H,7-11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: KZONDPPDYQOOQN-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 333.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.96
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid (CID 159286450) is 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid is CCOC(=O)c1sc(Cl)nc1OC1CC2(CC(NC(=O)OCc3ccccc3)C2)C1.COc1nc(OC2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)c(C(=O)O)s1.COc1nc(OC2CC3(CC(NC(=O)c4cnn(-c5ccc(C#N)cc5)c4C)C3)C2)c(C(=O)O)s1.

What is the InChIKey of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid?

The InChIKey is KZONDPPDYQOOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S.C21H23ClN2O5S.C20H22N2O6S/c1-13-18(12-26-29(13)16-5-3-14(11-25)4-6-16)20(30)27-15-7-24(8-15)9-17(10-24)34-21-19(22(31)32)35-23(28-21)33-2;1-2-27-18(25)16-17(24-19(22)30-16)29-15-10-21(11-15)8-14(9-21)23-20(26)28-12-13-6-4-3-5-7-13;1-26-19-22-16(15(29-19)17(23)24)28-14-9-20(10-14)7-13(8-20)21-18(25)27-11-12-5-3-2-4-6-12/h3-6,12,15,17H,7-10H2,1-2H3,(H,27,30)(H,31,32);3-7,14-15H,2,8-12H2,1H3,(H,23,26);2-6,13-14H,7-11H2,1H3,(H,21,25)(H,23,24).

What are the key properties of 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid?

4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid has a molecular weight of 1362.96 g/mol, XLogP of 11.39, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[1-(4-cyanophenyl)-5-methylpyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxy-2-methoxy-1,3-thiazole-5-carboxylic acid;ethyl 2-chloro-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylate;2-methoxy-4-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 159286450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).