ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate

C38H45F3N6O5S — CID 162586255

IUPACethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate
SMILESC=C(c1ccc(-c2cnc(NC(=O)NCC)cc2-c2nc(C(F)(F)F)cs2)cc1C(=O)/C(=C\C)C(=O)OCC)C1CCCN(CCN2CCOCC2)C1
InChIInChI=1S/C38H45F3N6O5S/c1-5-27(36(49)52-7-3)34(48)29-19-25(10-11-28(29)24(4)26-9-8-12-47(22-26)14-13-46-15-17-51-18-16-46)31-21-43-33(45-37(50)42-6-2)20-30(31)35-44-32(23-53-35)38(39,40)41/h5,10-11,19-21,23,26H,4,6-9,12-18,22H2,1-3H3,(H2,42,43,45,50)/b27-5+
InChIKeyRGJLEJTVSZTXTD-FZXKJZBHSA-N
MW754.88 g/mol
LogP6.78
Rot. Bonds13

About ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate

ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate (PubChem CID 162586255) has the molecular formula C38H45F3N6O5S and a molecular weight of 754.88 g/mol. Its IUPAC name is ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate
PubChem CID162586255
Molecular FormulaC38H45F3N6O5S
Molecular Weight754.88 g/mol
Exact Mass754.31
IUPAC Nameethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate
SMILESC=C(c1ccc(-c2cnc(NC(=O)NCC)cc2-c2nc(C(F)(F)F)cs2)cc1C(=O)/C(=C\C)C(=O)OCC)C1CCCN(CCN2CCOCC2)C1
InChIInChI=1S/C38H45F3N6O5S/c1-5-27(36(49)52-7-3)34(48)29-19-25(10-11-28(29)24(4)26-9-8-12-47(22-26)14-13-46-15-17-51-18-16-46)31-21-43-33(45-37(50)42-6-2)20-30(31)35-44-32(23-53-35)38(39,40)41/h5,10-11,19-21,23,26H,4,6-9,12-18,22H2,1-3H3,(H2,42,43,45,50)/b27-5+
InChIKeyRGJLEJTVSZTXTD-FZXKJZBHSA-N
XLogP6.78
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate (CID 162586255) is ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate is C=C(c1ccc(-c2cnc(NC(=O)NCC)cc2-c2nc(C(F)(F)F)cs2)cc1C(=O)/C(=C\C)C(=O)OCC)C1CCCN(CCN2CCOCC2)C1.
What is the InChIKey of ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate?
The InChIKey is RGJLEJTVSZTXTD-FZXKJZBHSA-N. The full InChI is InChI=1S/C38H45F3N6O5S/c1-5-27(36(49)52-7-3)34(48)29-19-25(10-11-28(29)24(4)26-9-8-12-47(22-26)14-13-46-15-17-51-18-16-46)31-21-43-33(45-37(50)42-6-2)20-30(31)35-44-32(23-53-35)38(39,40)41/h5,10-11,19-21,23,26H,4,6-9,12-18,22H2,1-3H3,(H2,42,43,45,50)/b27-5+.
What are the key properties of ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate?
ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate has a molecular weight of 754.88 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-[1-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]ethenyl]benzoyl]but-2-enoate is sourced from PubChem (CID 162586255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).