4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C45H52ClFN8O7S — CID 156882649

About 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 156882649) has the molecular formula C45H52ClFN8O7S and a molecular weight of 903.48 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 156882649
• Molecular Formula: C45H52ClFN8O7S
• Molecular Weight: 903.48 g/mol
• Exact Mass: 902.34
• IUPAC Name: 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(N2Cc3cc(NC(=O)CNCCCCOCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H52ClFN8O7S/c46-34-8-6-9-36(40(34)47)62-32-15-17-45(18-16-32,26-31-7-5-10-37(51-31)53-44-50-21-24-63-44)43(60)49-20-2-4-23-61-22-3-1-19-48-27-39(57)52-30-11-12-33-29(25-30)28-55(42(33)59)35-13-14-38(56)54-41(35)58/h5-12,21,24-25,32,35,48H,1-4,13-20,22-23,26-28H2,(H,49,60)(H,52,57)(H,50,51,53)(H,54,56,58)
• InChIKey: WCJUNIYVELRIMA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 192.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 156882649) is 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3cc(NC(=O)CNCCCCOCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is WCJUNIYVELRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClFN8O7S/c46-34-8-6-9-36(40(34)47)62-32-15-17-45(18-16-32,26-31-7-5-10-37(51-31)53-44-50-21-24-63-44)43(60)49-20-2-4-23-61-22-3-1-19-48-27-39(57)52-30-11-12-33-29(25-30)28-55(42(33)59)35-13-14-38(56)54-41(35)58/h5-12,21,24-25,32,35,48H,1-4,13-20,22-23,26-28H2,(H,49,60)(H,52,57)(H,50,51,53)(H,54,56,58).

What are the key properties of 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 903.48 g/mol, XLogP of 6.31, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]amino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156882649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).