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

C16H18N4O2S — CID 86671252

IUPACmethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C
InChIInChI=1S/C16H18N4O2S/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyNWTUDYBVOVGZOO-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.16
Rot. Bonds6

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

methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 86671252) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID86671252
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C
InChIInChI=1S/C16H18N4O2S/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyNWTUDYBVOVGZOO-UHFFFAOYSA-N
XLogP3.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.16
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 methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 86671252) is methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.
What is the InChIKey of methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NWTUDYBVOVGZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-14(15(21)22-2)23-16(19-10)17-8-4-6-11-5-3-7-13-12(11)9-18-20-13/h3,5,7,9H,4,6,8H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86671252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).