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

C45H54ClFN8O6S — CID 156882555

IUPAC4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide

SMILESO=C1CCC(N2Cc3c(NCCNCCCCOCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1

InChIInChI=1S/C45H54ClFN8O6S/c46-34-10-7-12-37(40(34)47)61-31-16-18-45(19-17-31,28-30-8-5-13-38(52-30)53-44-51-24-27-62-44)43(59)50-21-2-4-26-60-25-3-1-20-48-22-23-49-35-11-6-9-32-33(35)29-55(42(32)58)36-14-15-39(56)54-41(36)57/h5-13,24,27,31,36,48-49H,1-4,14-23,25-26,28-29H2,(H,50,59)(H,51,52,53)(H,54,56,57)

InChIKeyVECUULKCHVBBGG-UHFFFAOYSA-N

MW889.49 g/mol

LogP6.78

Rot. Bonds22

About 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (PubChem CID 156882555) has the molecular formula C45H54ClFN8O6S and a molecular weight of 889.49 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-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
PubChem CID	156882555
Molecular Formula	C45H54ClFN8O6S
Molecular Weight	889.49 g/mol
Exact Mass	888.36
IUPAC Name	4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide
SMILES	O=C1CCC(N2Cc3c(NCCNCCCCOCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=O)C(=O)N1
InChI	InChI=1S/C45H54ClFN8O6S/c46-34-10-7-12-37(40(34)47)61-31-16-18-45(19-17-31,28-30-8-5-13-38(52-30)53-44-51-24-27-62-44)43(59)50-21-2-4-26-60-25-3-1-20-48-22-23-49-35-11-6-9-32-33(35)29-55(42(32)58)36-14-15-39(56)54-41(36)57/h5-13,24,27,31,36,48-49H,1-4,14-23,25-26,28-29H2,(H,50,59)(H,51,52,53)(H,54,56,57)
InChIKey	VECUULKCHVBBGG-UHFFFAOYSA-N
XLogP	6.78
TPSA	175.91 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	22
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.49
LogP ≤ 5	6.78
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'}

Related Compounds

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-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide (CID 156882555) is 4-(3-chloro-2-fluorophenoxy)-N-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is O=C1CCC(N2Cc3c(NCCNCCCCOCCCCNC(=O)C4(Cc5cccc(Nc6nccs6)n5)CCC(Oc5cccc(Cl)c5F)CC4)cccc3C2=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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is VECUULKCHVBBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClFN8O6S/c46-34-10-7-12-37(40(34)47)61-31-16-18-45(19-17-31,28-30-8-5-13-38(52-30)53-44-51-24-27-62-44)43(59)50-21-2-4-26-60-25-3-1-20-48-22-23-49-35-11-6-9-32-33(35)29-55(42(32)58)36-14-15-39(56)54-41(36)57/h5-13,24,27,31,36,48-49H,1-4,14-23,25-26,28-29H2,(H,50,59)(H,51,52,53)(H,54,56,57).

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-4-yl]amino]ethylamino]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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 889.49 g/mol, XLogP of 6.78, 22 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-4-yl]amino]ethylamino]butoxy]butyl]-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156882555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).