4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol

C49H61ClFN7O9S2 — CID 167469961

About 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol

4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol (PubChem CID 167469961) has the molecular formula C49H61ClFN7O9S2 and a molecular weight of 1010.65 g/mol. Its IUPAC name is 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
• PubChem CID: 167469961
• Molecular Formula: C49H61ClFN7O9S2
• Molecular Weight: 1010.65 g/mol
• Exact Mass: 1009.36
• IUPAC Name: 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
• SMILES: CN(C=O)c1cc(C2CCN(C=O)CC2)ccc1N(C)C1CCC(=O)NC1=O.CNc1cccc(CSN2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC=O)c4Cl)c3)CC2(C)C)c1F.CO
• InChI: InChI=1S/C28H31ClFN3O4S2.C20H26N4O4.CH4O/c1-28(2)15-20(10-11-33(28)38-16-18-7-5-9-21(31-3)23(18)30)32-19-8-4-6-17(14-19)25-22(29)24(37-13-12-34)26(39-25)27(35)36;1-22(12-25)18-11-15(14-7-9-24(13-26)10-8-14)3-4-16(18)23(2)17-5-6-19(27)21-20(17)28;1-2/h4-9,12,14,20,31-32H,10-11,13,15-16H2,1-3H3,(H,35,36);3-4,11-14,17H,5-10H2,1-2H3,(H,21,27,28);2H,1H3
• InChIKey: AEBDNTFYOQPTNP-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 201.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol?

The IUPAC name of 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol (CID 167469961) is 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol.

What is the SMILES notation for 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol?

The canonical SMILES for 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol is CN(C=O)c1cc(C2CCN(C=O)CC2)ccc1N(C)C1CCC(=O)NC1=O.CNc1cccc(CSN2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC=O)c4Cl)c3)CC2(C)C)c1F.CO.

What is the InChIKey of 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol?

The InChIKey is AEBDNTFYOQPTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O4S2.C20H26N4O4.CH4O/c1-28(2)15-20(10-11-33(28)38-16-18-7-5-9-21(31-3)23(18)30)32-19-8-4-6-17(14-19)25-22(29)24(37-13-12-34)26(39-25)27(35)36;1-22(12-25)18-11-15(14-7-9-24(13-26)10-8-14)3-4-16(18)23(2)17-5-6-19(27)21-20(17)28;1-2/h4-9,12,14,20,31-32H,10-11,13,15-16H2,1-3H3,(H,35,36);3-4,11-14,17H,5-10H2,1-2H3,(H,21,27,28);2H,1H3.

What are the key properties of 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol?

4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol has a molecular weight of 1010.65 g/mol, XLogP of 7.49, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol is sourced from PubChem (CID 167469961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).