ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate

C22H29FN2O5S — CID 67378244

IUPACethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C22H29FN2O5S/c1-8-29-18(26)22(5,6)16-17(23)31-19(24-16)25(20(27)30-21(2,3)4)13-14-9-11-15(28-7)12-10-14/h9-12H,8,13H2,1-7H3
InChIKeyXEGCRBVCVCVFKD-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.07
Rot. Bonds7

About ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate

ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate (PubChem CID 67378244) has the molecular formula C22H29FN2O5S and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
PubChem CID67378244
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Nameethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)sc1F
InChIInChI=1S/C22H29FN2O5S/c1-8-29-18(26)22(5,6)16-17(23)31-19(24-16)25(20(27)30-21(2,3)4)13-14-9-11-15(28-7)12-10-14/h9-12H,8,13H2,1-7H3
InChIKeyXEGCRBVCVCVFKD-UHFFFAOYSA-N
XLogP5.07
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl N-[(4-methoxyphenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]carbamate
CID 167421339
tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-1,3-thiazol-2-yl]carbamate
CID 162423554
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776
ethyl 2-[(4-fluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372621
3-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 64678742
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
ethyl 2-[(4-fluorophenyl)methyl-[4-(methoxymethyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55372577
tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
CID 89270445
ethyl 2-[[2-[(E)-but-2-enoyl]oxyacetyl]-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9080687
tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 168967015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate (CID 67378244) is ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)sc1F.
What is the InChIKey of ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate?
The InChIKey is XEGCRBVCVCVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-8-29-18(26)22(5,6)16-17(23)31-19(24-16)25(20(27)30-21(2,3)4)13-14-9-11-15(28-7)12-10-14/h9-12H,8,13H2,1-7H3.
What are the key properties of ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate?
ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate has a molecular weight of 452.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 67378244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).