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

C34H37F6N5O6S — CID 20776757

IUPACethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCN(C6CCC(C)CC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O2S.2C2HF3O2/c1-3-37-29(36)24-8-6-22(7-9-24)27-20-35-30(31-27)38-28(32-35)23-10-14-26(15-11-23)34-18-16-33(17-19-34)25-12-4-21(2)5-13-25;2*3-2(4,5)1(6)7/h6-11,14-15,20-21,25H,3-5,12-13,16-19H2,1-2H3;2*(H,6,7)
InChIKeyDXTHPMDIVSCWDO-UHFFFAOYSA-N
MW757.75 g/mol
LogP7.27
Rot. Bonds6

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

ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 20776757) has the molecular formula C34H37F6N5O6S and a molecular weight of 757.75 g/mol. Its IUPAC name is ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID20776757
Molecular FormulaC34H37F6N5O6S
Molecular Weight757.75 g/mol
Exact Mass757.24
IUPAC Nameethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCN(C6CCC(C)CC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O2S.2C2HF3O2/c1-3-37-29(36)24-8-6-22(7-9-24)27-20-35-30(31-27)38-28(32-35)23-10-14-26(15-11-23)34-18-16-33(17-19-34)25-12-4-21(2)5-13-25;2*3-2(4,5)1(6)7/h6-11,14-15,20-21,25H,3-5,12-13,16-19H2,1-2H3;2*(H,6,7)
InChIKeyDXTHPMDIVSCWDO-UHFFFAOYSA-N
XLogP7.27
TPSA137.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid) (CID 20776757) is ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCN(C6CCC(C)CC6)CC5)cc4)sc3n2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXTHPMDIVSCWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S.2C2HF3O2/c1-3-37-29(36)24-8-6-22(7-9-24)27-20-35-30(31-27)38-28(32-35)23-10-14-26(15-11-23)34-18-16-33(17-19-34)25-12-4-21(2)5-13-25;2*3-2(4,5)1(6)7/h6-11,14-15,20-21,25H,3-5,12-13,16-19H2,1-2H3;2*(H,6,7).
What are the key properties of ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid)?
ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 757.75 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20776757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).