ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate

C17H20N4O2S — CID 88897852

IUPACethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C
InChIInChI=1S/C17H20N4O2S/c1-3-23-16(22)15-11(2)20-17(24-15)18-9-5-7-12-6-4-8-14-13(12)10-19-21-14/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyBGHZPOZJUZIKTH-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.55
Rot. Bonds7

About ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 88897852) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID88897852
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C
InChIInChI=1S/C17H20N4O2S/c1-3-23-16(22)15-11(2)20-17(24-15)18-9-5-7-12-6-4-8-14-13(12)10-19-21-14/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyBGHZPOZJUZIKTH-UHFFFAOYSA-N
XLogP3.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 88897852) is ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.
What is the InChIKey of ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BGHZPOZJUZIKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-23-16(22)15-11(2)20-17(24-15)18-9-5-7-12-6-4-8-14-13(12)10-19-21-14/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).