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

C21H19F4N3O3S — CID 59179164

IUPAC4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H19F4N3O3S/c1-27(2)19(29)13-3-5-14(6-4-13)28(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h3-10,12,20-21H,11H2,1-2H3
InChIKeyMTKYEDLQTJXGIS-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.39
Rot. Bonds9

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

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide (PubChem CID 59179164) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
PubChem CID59179164
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H19F4N3O3S/c1-27(2)19(29)13-3-5-14(6-4-13)28(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h3-10,12,20-21H,11H2,1-2H3
InChIKeyMTKYEDLQTJXGIS-UHFFFAOYSA-N
XLogP5.39
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 91130428
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate
CID 68553982
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
CID 68925224
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
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
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide (CID 59179164) is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide?
The InChIKey is MTKYEDLQTJXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-27(2)19(29)13-3-5-14(6-4-13)28(11-16-10-26-12-32-16)15-7-8-17(30-20(22)23)18(9-15)31-21(24)25/h3-10,12,20-21H,11H2,1-2H3.
What are the key properties of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide?
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide has a molecular weight of 469.46 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide is sourced from PubChem (CID 59179164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).