propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate

C22H28N4O2S — CID 138733770

IUPACpropan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCNCC1
InChIInChI=1S/C22H28N4O2S/c1-14(2)28-22(27)19-10-18-9-17(20-11-24-13-29-20)12-26(18)21(15(19)3)16(4)25-7-5-23-6-8-25/h9-14,16,23H,5-8H2,1-4H3
InChIKeySKCUUUVOUDBTPS-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.90
Rot. Bonds5

About propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate

propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate (PubChem CID 138733770) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
PubChem CID138733770
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Namepropan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate
SMILESCc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCNCC1
InChIInChI=1S/C22H28N4O2S/c1-14(2)28-22(27)19-10-18-9-17(20-11-24-13-29-20)12-26(18)21(15(19)3)16(4)25-7-5-23-6-8-25/h9-14,16,23H,5-8H2,1-4H3
InChIKeySKCUUUVOUDBTPS-UHFFFAOYSA-N
XLogP3.90
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate (CID 138733770) is propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate is Cc1c(C(=O)OC(C)C)cc2cc(-c3cncs3)cn2c1C(C)N1CCNCC1.
What is the InChIKey of propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
The InChIKey is SKCUUUVOUDBTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14(2)28-22(27)19-10-18-9-17(20-11-24-13-29-20)12-26(18)21(15(19)3)16(4)25-7-5-23-6-8-25/h9-14,16,23H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate?
propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-5-(1-piperazin-1-ylethyl)-2-(1,3-thiazol-5-yl)indolizine-7-carboxylate is sourced from PubChem (CID 138733770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).