ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C19H19F6N3O3S — CID 1198286

IUPACethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)n1
InChIInChI=1S/C19H19F6N3O3S/c1-4-31-16(29)14-9-32-15(27-14)8-28(10(2)3)17(30)26-13-6-11(18(20,21)22)5-12(7-13)19(23,24)25/h5-7,9-10H,4,8H2,1-3H3,(H,26,30)
InChIKeyYZAOVQMONFMOES-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.80
Rot. Bonds6

About ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198286) has the molecular formula C19H19F6N3O3S and a molecular weight of 483.43 g/mol. Its IUPAC name is ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198286
Molecular FormulaC19H19F6N3O3S
Molecular Weight483.43 g/mol
Exact Mass483.11
IUPAC Nameethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)n1
InChIInChI=1S/C19H19F6N3O3S/c1-4-31-16(29)14-9-32-15(27-14)8-28(10(2)3)17(30)26-13-6-11(18(20,21)22)5-12(7-13)19(23,24)25/h5-7,9-10H,4,8H2,1-3H3,(H,26,30)
InChIKeyYZAOVQMONFMOES-UHFFFAOYSA-N
XLogP5.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299
ethyl 2-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198295
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 7495483
ethyl 2-[[(3-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196765
ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198322
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
N-ethoxy-2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 4254835
ethyl 2-[[(3,4-difluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4584309
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 1198286) is ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)n1.
What is the InChIKey of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YZAOVQMONFMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3O3S/c1-4-31-16(29)14-9-32-15(27-14)8-28(10(2)3)17(30)26-13-6-11(18(20,21)22)5-12(7-13)19(23,24)25/h5-7,9-10H,4,8H2,1-3H3,(H,26,30).
What are the key properties of ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 483.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).