ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H18FN3O3S — CID 18287382

IUPACethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2cccc(C#N)c2)nc1C
InChIInChI=1S/C22H18FN3O3S/c1-3-29-21(28)19-14(2)25-22(30-19)26(13-15-7-9-18(23)10-8-15)20(27)17-6-4-5-16(11-17)12-24/h4-11H,3,13H2,1-2H3
InChIKeyRLKVNMYPAXUNFG-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.49
Rot. Bonds6

About ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18287382) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18287382
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Nameethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2cccc(C#N)c2)nc1C
InChIInChI=1S/C22H18FN3O3S/c1-3-29-21(28)19-14(2)25-22(30-19)26(13-15-7-9-18(23)10-8-15)20(27)17-6-4-5-16(11-17)12-24/h4-11H,3,13H2,1-2H3
InChIKeyRLKVNMYPAXUNFG-UHFFFAOYSA-N
XLogP4.49
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
ethyl 2-[(4-fluorophenyl)methyl-[4-(methylsulfonylmethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372579
ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
ethyl 2-[(4-fluorophenyl)methyl-(3-methyl-1,2-oxazole-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55389451
ethyl 2-[(4-fluorophenyl)methyl-[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55633659
ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9080687
ethyl 4-methyl-2-[propyl-[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17026452
ethyl 2-[(4-fluorophenyl)methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 112816272
ethyl 2-[(4-fluorophenyl)methyl-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55508172
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2511357
ethyl 2-[benzyl-[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16523299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 18287382) is ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)c2cccc(C#N)c2)nc1C.
What is the InChIKey of ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RLKVNMYPAXUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-3-29-21(28)19-14(2)25-22(30-19)26(13-15-7-9-18(23)10-8-15)20(27)17-6-4-5-16(11-17)12-24/h4-11H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18287382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).