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

C13H18N6O3S2 — CID 40894342

IUPACmethyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)n1N
InChIInChI=1S/C13H18N6O3S2/c1-4-5-8-17-18-13(19(8)14)23-6-9(20)16-12-15-7(2)10(24-12)11(21)22-3/h4-6,14H2,1-3H3,(H,15,16,20)
InChIKeyZJQNMRYQGYFBJI-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.23
Rot. Bonds7

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

methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 40894342) has the molecular formula C13H18N6O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID40894342
Molecular FormulaC13H18N6O3S2
Molecular Weight370.46 g/mol
Exact Mass370.09
IUPAC Namemethyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)n1N
InChIInChI=1S/C13H18N6O3S2/c1-4-5-8-17-18-13(19(8)14)23-6-9(20)16-12-15-7(2)10(24-12)11(21)22-3/h4-6,14H2,1-3H3,(H,15,16,20)
InChIKeyZJQNMRYQGYFBJI-UHFFFAOYSA-N
XLogP1.23
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39758045
propan-2-yl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894348
propan-2-yl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894347
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012920
ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3195166
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23407418
ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19733375
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 40894342) is methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)n1N.
What is the InChIKey of methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZJQNMRYQGYFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S2/c1-4-5-8-17-18-13(19(8)14)23-6-9(20)16-12-15-7(2)10(24-12)11(21)22-3/h4-6,14H2,1-3H3,(H,15,16,20).
What are the key properties of methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 370.46 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 40894342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).