ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate

C21H24F4N2O4S — CID 68553982

IUPACethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)CC1
InChIInChI=1S/C21H24F4N2O4S/c1-2-29-19(28)13-3-5-14(6-4-13)27(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h7-10,12-14,20-21H,2-6,11H2,1H3
InChIKeyVZXMHDSAIZTZDG-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.47
Rot. Bonds10

About ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate

ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate (PubChem CID 68553982) has the molecular formula C21H24F4N2O4S and a molecular weight of 476.49 g/mol. Its IUPAC name is ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate
PubChem CID68553982
Molecular FormulaC21H24F4N2O4S
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC Nameethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)CC1
InChIInChI=1S/C21H24F4N2O4S/c1-2-29-19(28)13-3-5-14(6-4-13)27(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h7-10,12-14,20-21H,2-6,11H2,1H3
InChIKeyVZXMHDSAIZTZDG-UHFFFAOYSA-N
XLogP5.47
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
CID 59179164
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
ethyl 4-[methyl(pyridin-4-yl)amino]cyclohexane-1-carboxylate
CID 115149189
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,4-dimethoxyphenyl)-1-(1,3-oxazol-5-ylmethyl)-2-(1,3-thiazol-5-ylmethyl)hydrazine
CID 91387047
1,3-thiazol-5-ylmethyl cyclohexanecarboxylate
CID 1488972
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
CID 68925224
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 91130428
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
ethyl 4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carboxylate
CID 115149187
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
methyl 1-[2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetyl]piperidine-4-carboxylate
CID 17481178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate (CID 68553982) is ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate?
The InChIKey is VZXMHDSAIZTZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O4S/c1-2-29-19(28)13-3-5-14(6-4-13)27(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h7-10,12-14,20-21H,2-6,11H2,1H3.
What are the key properties of ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate?
ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68553982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).