6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C21H23F3N4O2S — CID 138733515

IUPAC6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-13-17(20(29)30)8-16-7-15(18-9-25-12-31-18)10-28(16)19(13)14(2)27-5-3-26(4-6-27)11-21(22,23)24/h7-10,12,14H,3-6,11H2,1-2H3,(H,29,30)
InChIKeyMVFSYCMQTVWEFK-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.31
Rot. Bonds5

About 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 138733515) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID138733515
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-13-17(20(29)30)8-16-7-15(18-9-25-12-31-18)10-28(16)19(13)14(2)27-5-3-26(4-6-27)11-21(22,23)24/h7-10,12,14H,3-6,11H2,1-2H3,(H,29,30)
InChIKeyMVFSYCMQTVWEFK-UHFFFAOYSA-N
XLogP4.31
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 138733515) is 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2cc(-c3cncs3)cn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is MVFSYCMQTVWEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-13-17(20(29)30)8-16-7-15(18-9-25-12-31-18)10-28(16)19(13)14(2)27-5-3-26(4-6-27)11-21(22,23)24/h7-10,12,14H,3-6,11H2,1-2H3,(H,29,30).
What are the key properties of 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).