methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate

C19H21N5O4S — CID 71703925

IUPACmethyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)COc2ccccc2-n2cnnc2)sc1CC(C)C
InChIInChI=1S/C19H21N5O4S/c1-12(2)8-15-17(18(26)27-3)23-19(29-15)22-16(25)9-28-14-7-5-4-6-13(14)24-10-20-21-11-24/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeyDUAJBHOFBGSEJO-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.73
Rot. Bonds8

About methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71703925) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71703925
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Namemethyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)COc2ccccc2-n2cnnc2)sc1CC(C)C
InChIInChI=1S/C19H21N5O4S/c1-12(2)8-15-17(18(26)27-3)23-19(29-15)22-16(25)9-28-14-7-5-4-6-13(14)24-10-20-21-11-24/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeyDUAJBHOFBGSEJO-UHFFFAOYSA-N
XLogP2.73
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71703925) is methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)COc2ccccc2-n2cnnc2)sc1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DUAJBHOFBGSEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12(2)8-15-17(18(26)27-3)23-19(29-15)22-16(25)9-28-14-7-5-4-6-13(14)24-10-20-21-11-24/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25).
What are the key properties of methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-[[2-[2-(1,2,4-triazol-4-yl)phenoxy]acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71703925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).