1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid

C20H24N4O2S — CID 162671212

IUPAC1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIInChI=1S/C20H24N4O2S/c1-3-24-12-17(20(25)26)16-10-14(4-5-18(16)24)19-21-15(13-27-19)11-23-8-6-22(2)7-9-23/h4-5,10,12-13H,3,6-9,11H2,1-2H3,(H,25,26)
InChIKeyGDJJLXRPFWULFQ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.23
Rot. Bonds5

About 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid

1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (PubChem CID 162671212) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
PubChem CID162671212
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIInChI=1S/C20H24N4O2S/c1-3-24-12-17(20(25)26)16-10-14(4-5-18(16)24)19-21-15(13-27-19)11-23-8-6-22(2)7-9-23/h4-5,10,12-13H,3,6-9,11H2,1-2H3,(H,25,26)
InChIKeyGDJJLXRPFWULFQ-UHFFFAOYSA-N
XLogP3.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid (CID 162671212) is 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21.
What is the InChIKey of 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
The InChIKey is GDJJLXRPFWULFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-24-12-17(20(25)26)16-10-14(4-5-18(16)24)19-21-15(13-27-19)11-23-8-6-22(2)7-9-23/h4-5,10,12-13H,3,6-9,11H2,1-2H3,(H,25,26).
What are the key properties of 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid?
1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid has a molecular weight of 384.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid is sourced from PubChem (CID 162671212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).