5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid

C15H16N4O3S2 — CID 118205795

IUPAC5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid
SMILESCc1nc(NC(=O)CCC(C)C(=O)O)sc1-c1csc(CC#N)n1
InChIInChI=1S/C15H16N4O3S2/c1-8(14(21)22)3-4-11(20)19-15-17-9(2)13(24-15)10-7-23-12(18-10)5-6-16/h7-8H,3-5H2,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyCRBKXVSPGMTHBM-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.08
Rot. Bonds7

About 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid

5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid (PubChem CID 118205795) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid
PubChem CID118205795
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid
SMILESCc1nc(NC(=O)CCC(C)C(=O)O)sc1-c1csc(CC#N)n1
InChIInChI=1S/C15H16N4O3S2/c1-8(14(21)22)3-4-11(20)19-15-17-9(2)13(24-15)10-7-23-12(18-10)5-6-16/h7-8H,3-5H2,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyCRBKXVSPGMTHBM-UHFFFAOYSA-N
XLogP3.08
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid
CID 118205799
N-[5-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28900969
N-[4-methyl-5-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
N-[5-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 28901044
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
N-[5-[2-(benzylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 1144645
N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 159448235
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropanamide
CID 39189565
N-[5-[2-(1-benzofuran-5-ylmethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 158093249
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
CID 5344979
N-[5-[2-(4-acetamidoanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877340
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 55610699

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid (CID 118205795) is 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid is Cc1nc(NC(=O)CCC(C)C(=O)O)sc1-c1csc(CC#N)n1.
What is the InChIKey of 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid?
The InChIKey is CRBKXVSPGMTHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-8(14(21)22)3-4-11(20)19-15-17-9(2)13(24-15)10-7-23-12(18-10)5-6-16/h7-8H,3-5H2,1-2H3,(H,21,22)(H,17,19,20).
What are the key properties of 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid?
5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 118205795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).