ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H22N6O5S2 — CID 46306476

IUPACethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C16H22N6O5S2/c1-5-26-10(23)7-28-16-21-20-14(17)22(16)9(4)12(24)19-15-18-8(3)11(29-15)13(25)27-6-2/h9H,5-7H2,1-4H3,(H2,17,20)(H,18,19,24)
InChIKeyPPRRIDUVORNMTI-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.66
Rot. Bonds9

About ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46306476) has the molecular formula C16H22N6O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46306476
Molecular FormulaC16H22N6O5S2
Molecular Weight442.52 g/mol
Exact Mass442.11
IUPAC Nameethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C16H22N6O5S2/c1-5-26-10(23)7-28-16-21-20-14(17)22(16)9(4)12(24)19-15-18-8(3)11(29-15)13(25)27-6-2/h9H,5-7H2,1-4H3,(H2,17,20)(H,18,19,24)
InChIKeyPPRRIDUVORNMTI-UHFFFAOYSA-N
XLogP1.66
TPSA151.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46305351
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 46305496
ethyl 4-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306494
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306587
diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306449
ethyl 2-[[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41339338
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[[5-amino-4-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306475
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19723893
prop-2-enyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]butanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 46305761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 46306476) is ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)CSc1nnc(N)n1C(C)C(=O)Nc1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PPRRIDUVORNMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O5S2/c1-5-26-10(23)7-28-16-21-20-14(17)22(16)9(4)12(24)19-15-18-8(3)11(29-15)13(25)27-6-2/h9H,5-7H2,1-4H3,(H2,17,20)(H,18,19,24).
What are the key properties of ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46306476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).