tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate

C23H25F2N3O4S — CID 68925224

IUPACtert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
SMILESCCOc1nc(N(Cc2cncs2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C23H25F2N3O4S/c1-5-30-20-18(31-22(24)25)10-11-19(27-20)28(13-17-12-26-14-33-17)16-8-6-15(7-9-16)21(29)32-23(2,3)4/h6-12,14,22H,5,13H2,1-4H3
InChIKeyWSEHUDNAIWUMMH-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate

tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate (PubChem CID 68925224) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
PubChem CID68925224
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Nametert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
SMILESCCOc1nc(N(Cc2cncs2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C23H25F2N3O4S/c1-5-30-20-18(31-22(24)25)10-11-19(27-20)28(13-17-12-26-14-33-17)16-8-6-15(7-9-16)21(29)32-23(2,3)4/h6-12,14,22H,5,13H2,1-4H3
InChIKeyWSEHUDNAIWUMMH-UHFFFAOYSA-N
XLogP5.83
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate with MolForge

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Related Compounds

4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 59179046
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
CID 59179164
tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91024081
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
4-[(6-ethoxy-5-methoxy-2-pyridinyl)-(1,3-oxazol-5-ylmethyl)amino]benzoic acid
CID 15980709
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 91130428
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
tert-butyl 3-[3-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoate
CID 141121078
ethyl 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]cyclohexane-1-carboxylate
CID 68553982
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate (CID 68925224) is tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate is CCOc1nc(N(Cc2cncs2)c2ccc(C(=O)OC(C)(C)C)cc2)ccc1OC(F)F.
What is the InChIKey of tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate?
The InChIKey is WSEHUDNAIWUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-5-30-20-18(31-22(24)25)10-11-19(27-20)28(13-17-12-26-14-33-17)16-8-6-15(7-9-16)21(29)32-23(2,3)4/h6-12,14,22H,5,13H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate?
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate has a molecular weight of 477.53 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate is sourced from PubChem (CID 68925224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).