6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid

C24H26N4O4S — CID 138733570

IUPAC6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnn3C3CCCCO3)ccn2c1C(C)OCc1nccs1
InChIInChI=1S/C24H26N4O4S/c1-15-18(24(29)30)13-20-17(19-6-8-26-28(19)22-5-3-4-11-31-22)7-10-27(20)23(15)16(2)32-14-21-25-9-12-33-21/h6-10,12-13,16,22H,3-5,11,14H2,1-2H3,(H,29,30)
InChIKeyFEJAQJFGWSYJBE-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.24
Rot. Bonds7

About 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid

6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid (PubChem CID 138733570) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid
PubChem CID138733570
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnn3C3CCCCO3)ccn2c1C(C)OCc1nccs1
InChIInChI=1S/C24H26N4O4S/c1-15-18(24(29)30)13-20-17(19-6-8-26-28(19)22-5-3-4-11-31-22)7-10-27(20)23(15)16(2)32-14-21-25-9-12-33-21/h6-10,12-13,16,22H,3-5,11,14H2,1-2H3,(H,29,30)
InChIKeyFEJAQJFGWSYJBE-UHFFFAOYSA-N
XLogP5.24
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid (CID 138733570) is 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccnn3C3CCCCO3)ccn2c1C(C)OCc1nccs1.
What is the InChIKey of 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid?
The InChIKey is FEJAQJFGWSYJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15-18(24(29)30)13-20-17(19-6-8-26-28(19)22-5-3-4-11-31-22)7-10-27(20)23(15)16(2)32-14-21-25-9-12-33-21/h6-10,12-13,16,22H,3-5,11,14H2,1-2H3,(H,29,30).
What are the key properties of 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid?
6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(oxan-2-yl)pyrazol-3-yl]-5-[1-(1,3-thiazol-2-ylmethoxy)ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 138733570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).