ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate

C15H22N4O3S — CID 87953242

IUPACethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(CC(C)C)C(=O)N(C)C#N)n1
InChIInChI=1S/C15H22N4O3S/c1-5-22-13(20)7-11-8-23-15(17-11)18-12(6-10(2)3)14(21)19(4)9-16/h8,10,12H,5-7H2,1-4H3,(H,17,18)
InChIKeyKYVHHRBNVCFKMO-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.01
Rot. Bonds8

About ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87953242) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87953242
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Nameethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(CC(C)C)C(=O)N(C)C#N)n1
InChIInChI=1S/C15H22N4O3S/c1-5-22-13(20)7-11-8-23-15(17-11)18-12(6-10(2)3)14(21)19(4)9-16/h8,10,12H,5-7H2,1-4H3,(H,17,18)
InChIKeyKYVHHRBNVCFKMO-UHFFFAOYSA-N
XLogP2.01
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-methylpentan-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 80574798
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769
ethyl 2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 97170705
ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010835
ethyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 80575699
ethyl 2-[2-(difluoromethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624476
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80574170
ethyl 2-[2-(4-methylpentylamino)-1,3-thiazol-4-yl]acetate
CID 80576900
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62962981
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate (CID 87953242) is ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(CC(C)C)C(=O)N(C)C#N)n1.
What is the InChIKey of ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KYVHHRBNVCFKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-5-22-13(20)7-11-8-23-15(17-11)18-12(6-10(2)3)14(21)19(4)9-16/h8,10,12H,5-7H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 338.43 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87953242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).