trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

C46H51ClFN7O8S — CID 168832988

About trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 168832988) has the molecular formula C46H51ClFN7O8S and a molecular weight of 916.47 g/mol. Its IUPAC name is trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 168832988
• Molecular Formula: C46H51ClFN7O8S
• Molecular Weight: 916.47 g/mol
• Exact Mass: 915.32
• IUPAC Name: trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(N2Cc3c(C#CCNCCOCCOCCOCCNC(=O)[C@H]4CC[C@H](Oc5cccc(Cl)c5F)CC4Cc4cccc(Nc5nccs5)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H51ClFN7O8S/c47-37-9-3-10-39(42(37)48)63-33-12-13-34(31(28-33)27-32-7-2-11-40(52-32)53-46-51-19-26-64-46)43(57)50-18-21-61-23-25-62-24-22-60-20-17-49-16-4-6-30-5-1-8-35-36(30)29-55(45(35)59)38-14-15-41(56)54-44(38)58/h1-3,5,7-11,19,26,31,33-34,38,49H,12-18,20-25,27-29H2,(H,50,57)(H,51,52,53)(H,54,56,58)/t31?,33-,34-,38?/m0/s1
• InChIKey: LIJMGPRBBBXOAC-VIVGAIAYSA-N
• XLogP: 5.05
• TPSA: 182.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 168832988) is trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3c(C#CCNCCOCCOCCOCCNC(=O)[C@H]4CC[C@H](Oc5cccc(Cl)c5F)CC4Cc4cccc(Nc5nccs5)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is LIJMGPRBBBXOAC-VIVGAIAYSA-N. The full InChI is InChI=1S/C46H51ClFN7O8S/c47-37-9-3-10-39(42(37)48)63-33-12-13-34(31(28-33)27-32-7-2-11-40(52-32)53-46-51-19-26-64-46)43(57)50-18-21-61-23-25-62-24-22-60-20-17-49-16-4-6-30-5-1-8-35-36(30)29-55(45(35)59)38-14-15-41(56)54-44(38)58/h1-3,5,7-11,19,26,31,33-34,38,49H,12-18,20-25,27-29H2,(H,50,57)(H,51,52,53)(H,54,56,58)/t31?,33-,34-,38?/m0/s1.

What are the key properties of trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 916.47 g/mol, XLogP of 5.05, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,4S)-4-(3-chloro-2-fluorophenoxy)-N-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 168832988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).