ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C19H27F3N4O6S — CID 163885598

IUPACethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CCCNC(N)=O)CC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O6S/c1-5-31-15(29)12-13(19(20,21)22)25-17(33-12)26-14(28)10(7-6-8-24-16(23)30)9-11(27)32-18(2,3)4/h10H,5-9H2,1-4H3,(H3,23,24,30)(H,25,26,28)
InChIKeyPXAXPEIUHQXTIC-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.07
Rot. Bonds10

About ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 163885598) has the molecular formula C19H27F3N4O6S and a molecular weight of 496.51 g/mol. Its IUPAC name is ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID163885598
Molecular FormulaC19H27F3N4O6S
Molecular Weight496.51 g/mol
Exact Mass496.16
IUPAC Nameethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CCCNC(N)=O)CC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H27F3N4O6S/c1-5-31-15(29)12-13(19(20,21)22)25-17(33-12)26-14(28)10(7-6-8-24-16(23)30)9-11(27)32-18(2,3)4/h10H,5-9H2,1-4H3,(H3,23,24,30)(H,25,26,28)
InChIKeyPXAXPEIUHQXTIC-UHFFFAOYSA-N
XLogP3.07
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
ethyl 2-(pentanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560761
ethyl 2-(cyclohexanecarbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561185
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558528
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567
ethyl 2-[3-(4-methylphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559958
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84562338
ethyl 2-(thiophen-2-ylsulfonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564229
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84564034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 163885598) is ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CCCNC(N)=O)CC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PXAXPEIUHQXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O6S/c1-5-31-15(29)12-13(19(20,21)22)25-17(33-12)26-14(28)10(7-6-8-24-16(23)30)9-11(27)32-18(2,3)4/h10H,5-9H2,1-4H3,(H3,23,24,30)(H,25,26,28).
What are the key properties of ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(carbamoylamino)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 163885598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).