ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate

C22H26F3N3O4S — CID 58688830

IUPACethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCc1c(OCCCN(C)c2nc(CC(=O)OCC)cs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H26F3N3O4S/c1-4-7-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-11-6-10-28(3)21-26-14(13-33-21)12-18(29)30-5-2/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyAMCVDNMHCAIXKG-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.27
Rot. Bonds11

About ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 58688830) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID58688830
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Nameethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCc1c(OCCCN(C)c2nc(CC(=O)OCC)cs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H26F3N3O4S/c1-4-7-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-11-6-10-28(3)21-26-14(13-33-21)12-18(29)30-5-2/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyAMCVDNMHCAIXKG-UHFFFAOYSA-N
XLogP5.27
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate (CID 58688830) is ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate is CCCc1c(OCCCN(C)c2nc(CC(=O)OCC)cs2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AMCVDNMHCAIXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-4-7-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-11-6-10-28(3)21-26-14(13-33-21)12-18(29)30-5-2/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 485.53 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 58688830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).