N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride

C26H30ClF3N6O3S — CID 176803937

IUPACN-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride
SMILESCCc1c(N2CCNCC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1C1C2(NC(C)=O)CC1(C(F)(F)F)C2.Cl
InChIInChI=1S/C26H29F3N6O3S.ClH/c1-4-16-18(34-9-7-30-8-10-34)19(37)20-21(32-22(39-20)15-5-6-31-17(11-15)38-3)35(16)23-24(26(27,28)29)12-25(23,13-24)33-14(2)36;/h5-6,11,23,30H,4,7-10,12-13H2,1-3H3,(H,33,36);1H
InChIKeyMDTODOYSJAVKMR-UHFFFAOYSA-N
MW599.08 g/mol
LogP3.69
Rot. Bonds6

About N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride

N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride (PubChem CID 176803937) has the molecular formula C26H30ClF3N6O3S and a molecular weight of 599.08 g/mol. Its IUPAC name is N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride
PubChem CID176803937
Molecular FormulaC26H30ClF3N6O3S
Molecular Weight599.08 g/mol
Exact Mass598.17
IUPAC NameN-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride
SMILESCCc1c(N2CCNCC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1C1C2(NC(C)=O)CC1(C(F)(F)F)C2.Cl
InChIInChI=1S/C26H29F3N6O3S.ClH/c1-4-16-18(34-9-7-30-8-10-34)19(37)20-21(32-22(39-20)15-5-6-31-17(11-15)38-3)35(16)23-24(26(27,28)29)12-25(23,13-24)33-14(2)36;/h5-6,11,23,30H,4,7-10,12-13H2,1-3H3,(H,33,36);1H
InChIKeyMDTODOYSJAVKMR-UHFFFAOYSA-N
XLogP3.69
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11964953, Example 162
CID 166792509
US11964953, Example 228
CID 166792541
US11964953, Example 52.2
CID 166792564
US11964953, Example 52
CID 166792567
US11964953, Example 255
CID 166792596
US11964953, Example 251
CID 166792599
US11964953, Example 162.2
CID 166792603
US11964953, Example 229
CID 166792607
US11964953, Example 52.1
CID 166792764
US11964953, Example 208
CID 166792789
US11964953, Example 190
CID 166792814
US11964953, Example 162.1
CID 166792830

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride (CID 176803937) is N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride is CCc1c(N2CCNCC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1C1C2(NC(C)=O)CC1(C(F)(F)F)C2.Cl.
What is the InChIKey of N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride?
The InChIKey is MDTODOYSJAVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3S.ClH/c1-4-16-18(34-9-7-30-8-10-34)19(37)20-21(32-22(39-20)15-5-6-31-17(11-15)38-3)35(16)23-24(26(27,28)29)12-25(23,13-24)33-14(2)36;/h5-6,11,23,30H,4,7-10,12-13H2,1-3H3,(H,33,36);1H.
What are the key properties of N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride?
N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride has a molecular weight of 599.08 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridin-4-yl]-3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide;hydrochloride is sourced from PubChem (CID 176803937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).