3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C18H17N7O3S2 — CID 16729269

IUPAC3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESN#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C18H17N7O3S2/c19-7-9-29-18-23-22-14(25(18)24-16(28)12-4-2-1-3-5-12)10-13-11-30-17(21-13)20-8-6-15(26)27/h1-5,11H,6,8-10H2,(H,20,21)(H,24,28)(H,26,27)
InChIKeyFDDOKWKRYTUZJI-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.21
Rot. Bonds10

About 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729269) has the molecular formula C18H17N7O3S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID16729269
Molecular FormulaC18H17N7O3S2
Molecular Weight443.51 g/mol
Exact Mass443.08
IUPAC Name3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
SMILESN#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C18H17N7O3S2/c19-7-9-29-18-23-22-14(25(18)24-16(28)12-4-2-1-3-5-12)10-13-11-30-17(21-13)20-8-6-15(26)27/h1-5,11H,6,8-10H2,(H,20,21)(H,24,28)(H,26,27)
InChIKeyFDDOKWKRYTUZJI-UHFFFAOYSA-N
XLogP2.21
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[4-[(4-Benzamido-5-sulfanyl-1,2,4-triazol-3-yl)methyl]thiazol-2-yl]amino]propanoic acid
CID 16729261
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 16729267
N-[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]benzamide
CID 16729268
3-(4-((4-benzamido-5-(2-methoxy-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)methyl)thiazol-2-ylamino)propanoic acid
CID 16729273
2-(4-benzamido-5-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729274
2-(5-((2-acetamidothiazol-4-yl)methyl)-4-benzamido-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729275
2-(4-benzamido-5-((2-benzamidothiazol-4-yl)methyl)-4H-1,2,4-triazol-3-ylthio)acetohydrazide
CID 16729276
3-[4-(4-benzoylamino-5-hydrazinocarbonylmethylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-thiazol-2-ylamino]-propionic acid
CID 16729277
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-acetylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729279
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-(2-benzoylhydrazino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729283
N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazino]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
CID 16729287
N-[3-[2-[(2E)-2-benzylidenehydrazino]-2-oxo-ethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 16729290

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729269) is 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is FDDOKWKRYTUZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S2/c19-7-9-29-18-23-22-14(25(18)24-16(28)12-4-2-1-3-5-12)10-13-11-30-17(21-13)20-8-6-15(26)27/h1-5,11H,6,8-10H2,(H,20,21)(H,24,28)(H,26,27).
What are the key properties of 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?
3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 443.51 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).