2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H18N4O2S — CID 70217023

IUPAC2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(N)cn3C(C)(C)N)sc1C(=O)O
InChIInChI=1S/C16H18N4O2S/c1-8-13(15(21)22)23-14(19-8)9-4-5-12-10(6-9)11(17)7-20(12)16(2,3)18/h4-7H,17-18H2,1-3H3,(H,21,22)
InChIKeyCYXKKTHYSPVBSU-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.00
Rot. Bonds3

About 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70217023) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70217023
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(N)cn3C(C)(C)N)sc1C(=O)O
InChIInChI=1S/C16H18N4O2S/c1-8-13(15(21)22)23-14(19-8)9-4-5-12-10(6-9)11(17)7-20(12)16(2,3)18/h4-7H,17-18H2,1-3H3,(H,21,22)
InChIKeyCYXKKTHYSPVBSU-UHFFFAOYSA-N
XLogP3.00
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 70217023) is 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(N)cn3C(C)(C)N)sc1C(=O)O.
What is the InChIKey of 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CYXKKTHYSPVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-8-13(15(21)22)23-14(19-8)9-4-5-12-10(6-9)11(17)7-20(12)16(2,3)18/h4-7H,17-18H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70217023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).