ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid

C32H35F3N4O4S — CID 22492912

IUPACethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(C5CCN(C6CCCCC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N4O2S.C2HF3O2/c1-2-36-29(35)25-14-10-23(11-15-25)27-20-34-30(31-27)37-28(32-34)24-12-8-21(9-13-24)22-16-18-33(19-17-22)26-6-4-3-5-7-26;3-2(4,5)1(6)7/h8-15,20,22,26H,2-7,16-19H2,1H3;(H,6,7)
InChIKeyPYBONDASNKLURN-UHFFFAOYSA-N
MW628.72 g/mol
LogP7.45
Rot. Bonds6

About ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid

ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 22492912) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID22492912
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC Nameethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(C5CCN(C6CCCCC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34N4O2S.C2HF3O2/c1-2-36-29(35)25-14-10-23(11-15-25)27-20-34-30(31-27)37-28(32-34)24-12-8-21(9-13-24)22-16-18-33(19-17-22)26-6-4-3-5-7-26;3-2(4,5)1(6)7/h8-15,20,22,26H,2-7,16-19H2,1H3;(H,6,7)
InChIKeyPYBONDASNKLURN-UHFFFAOYSA-N
XLogP7.45
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid (CID 22492912) is ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(-c2cn3nc(-c4ccc(C5CCN(C6CCCCC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is PYBONDASNKLURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S.C2HF3O2/c1-2-36-29(35)25-14-10-23(11-15-25)27-20-34-30(31-27)37-28(32-34)24-12-8-21(9-13-24)22-16-18-33(19-17-22)26-6-4-3-5-7-26;3-2(4,5)1(6)7/h8-15,20,22,26H,2-7,16-19H2,1H3;(H,6,7).
What are the key properties of ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid?
ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 628.72 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(1-cyclohexylpiperidin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22492912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).