2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C40H56F3N11O6S — CID 67057208

IUPAC2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN3CCN(C)CC3)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C40H56F3N11O6S/c1-5-44-39(57)48-34-33(38(56)60-23-20-54-16-10-51(4)11-17-54)32(36-47-31(27-61-36)40(41,42)43)30(26-45-34)29-24-28(37(55)59-22-19-53-14-8-50(3)9-15-53)25-46-35(29)58-21-18-52-12-6-49(2)7-13-52/h24-27H,5-23H2,1-4H3,(H2,44,45,48,57)
InChIKeyOYCROPCJSOTABG-UHFFFAOYSA-N
MW876.02 g/mol
LogP2.86
Rot. Bonds16

About 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057208) has the molecular formula C40H56F3N11O6S and a molecular weight of 876.02 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057208
Molecular FormulaC40H56F3N11O6S
Molecular Weight876.02 g/mol
Exact Mass875.41
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN3CCN(C)CC3)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C40H56F3N11O6S/c1-5-44-39(57)48-34-33(38(56)60-23-20-54-16-10-51(4)11-17-54)32(36-47-31(27-61-36)40(41,42)43)30(26-45-34)29-24-28(37(55)59-22-19-53-14-8-50(3)9-15-53)25-46-35(29)58-21-18-52-12-6-49(2)7-13-52/h24-27H,5-23H2,1-4H3,(H2,44,45,48,57)
InChIKeyOYCROPCJSOTABG-UHFFFAOYSA-N
XLogP2.86
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.02
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057208) is 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OCCN3CCN(C)CC3)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is OYCROPCJSOTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56F3N11O6S/c1-5-44-39(57)48-34-33(38(56)60-23-20-54-16-10-51(4)11-17-54)32(36-47-31(27-61-36)40(41,42)43)30(26-45-34)29-24-28(37(55)59-22-19-53-14-8-50(3)9-15-53)25-46-35(29)58-21-18-52-12-6-49(2)7-13-52/h24-27H,5-23H2,1-4H3,(H2,44,45,48,57).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 876.02 g/mol, XLogP of 2.86, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).