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

C27H36N4O4S — CID 138733559

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

6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid (PubChem CID 138733559) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid
• PubChem CID: 138733559
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)cc2c(C(C)C)c(-c3cncs3)cn2c1C(C)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H36N4O4S/c1-16(2)23-20(22-13-28-15-36-22)14-31-21(23)12-19(25(32)33)17(3)24(31)18(4)29-8-10-30(11-9-29)26(34)35-27(5,6)7/h12-16,18H,8-11H2,1-7H3,(H,32,33)
• InChIKey: AKZDVHAOOGDTTB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid?

The IUPAC name of 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid (CID 138733559) is 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid.

What is the SMILES notation for 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid?

The canonical SMILES for 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(C(C)C)c(-c3cncs3)cn2c1C(C)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid?

The InChIKey is AKZDVHAOOGDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-16(2)23-20(22-13-28-15-36-22)14-31-21(23)12-19(25(32)33)17(3)24(31)18(4)29-8-10-30(11-9-29)26(34)35-27(5,6)7/h12-16,18H,8-11H2,1-7H3,(H,32,33).

What are the key properties of 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid?

6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid has a molecular weight of 512.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1-propan-2-yl-2-(1,3-thiazol-5-yl)indolizine-7-carboxylic acid is sourced from PubChem (CID 138733559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).