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

C13H18N6O3S2 — CID 40894347

IUPACpropan-2-yl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CSc2nnc(C)n2N)sc1C(=O)OC(C)C
InChIInChI=1S/C13H18N6O3S2/c1-6(2)22-11(21)10-7(3)15-12(24-10)16-9(20)5-23-13-18-17-8(4)19(13)14/h6H,5,14H2,1-4H3,(H,15,16,20)
InChIKeyNPTNXQITDOOADD-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.36
Rot. Bonds6

About 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

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 (PubChem CID 40894347) has the molecular formula C13H18N6O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID40894347
Molecular FormulaC13H18N6O3S2
Molecular Weight370.46 g/mol
Exact Mass370.09
IUPAC Namepropan-2-yl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CSc2nnc(C)n2N)sc1C(=O)OC(C)C
InChIInChI=1S/C13H18N6O3S2/c1-6(2)22-11(21)10-7(3)15-12(24-10)16-9(20)5-23-13-18-17-8(4)19(13)14/h6H,5,14H2,1-4H3,(H,15,16,20)
InChIKeyNPTNXQITDOOADD-UHFFFAOYSA-N
XLogP1.36
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

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
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
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
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
propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013929
5-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 110442608
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 3892980
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
propan-2-yl 2-(dimethylcarbamoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 110443791
ethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19637157
ethyl 2-[[2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16764764
2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC(=O)CSc2nnc(C)n2N)sc1C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is NPTNXQITDOOADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S2/c1-6(2)22-11(21)10-7(3)15-12(24-10)16-9(20)5-23-13-18-17-8(4)19(13)14/h6H,5,14H2,1-4H3,(H,15,16,20).
What are the key properties of 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?
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 has a molecular weight of 370.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40894347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).