ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate

C21H28N6O4S — CID 54119285

IUPACethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCCc1nc(N=C(N)N)sc1C(=O)NCC(=O)NC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C21H28N6O4S/c1-3-8-14-18(32-21(26-14)27-20(22)23)19(30)24-12-16(28)25-15(11-17(29)31-4-2)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,24,30)(H,25,28)(H4,22,23,26,27)
InChIKeyNMMWGMPCIYJGME-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.54
Rot. Bonds11

About ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 54119285) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID54119285
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Nameethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCCc1nc(N=C(N)N)sc1C(=O)NCC(=O)NC(CC(=O)OCC)c1ccccc1
InChIInChI=1S/C21H28N6O4S/c1-3-8-14-18(32-21(26-14)27-20(22)23)19(30)24-12-16(28)25-15(11-17(29)31-4-2)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,24,30)(H,25,28)(H4,22,23,26,27)
InChIKeyNMMWGMPCIYJGME-UHFFFAOYSA-N
XLogP1.54
TPSA161.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322975
ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 18322885
ethyl 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-diethoxyphenyl)propanoate
CID 19357362
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 8809612
methyl 3-[[2-[(2-ethoxybenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 24554412
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
(2,2,2-trifluoroacetyl) 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 87582713
ethyl (3S)-3-phenyl-3-[[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]propanoate
CID 95081950

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate (CID 54119285) is ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate is CCCc1nc(N=C(N)N)sc1C(=O)NCC(=O)NC(CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is NMMWGMPCIYJGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-3-8-14-18(32-21(26-14)27-20(22)23)19(30)24-12-16(28)25-15(11-17(29)31-4-2)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,24,30)(H,25,28)(H4,22,23,26,27).
What are the key properties of ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 460.56 g/mol, XLogP of 1.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carbonyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 54119285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).