methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate

C21H26F3N3O4S — CID 58966309

IUPACmethyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(CN(C)C)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O4S/c1-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)27(18(28)19(29)30-4)20-25-14(13-32-20)12-26(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyCYDHKMAOIGQOGQ-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.63
Rot. Bonds9

About methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate

methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 58966309) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID58966309
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Namemethyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(CN(C)C)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O4S/c1-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)27(18(28)19(29)30-4)20-25-14(13-32-20)12-26(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyCYDHKMAOIGQOGQ-UHFFFAOYSA-N
XLogP4.63
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 58966309) is methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate is CCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(CN(C)C)cs2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is CYDHKMAOIGQOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)27(18(28)19(29)30-4)20-25-14(13-32-20)12-26(2)3/h8-9,11,13H,5-7,10,12H2,1-4H3.
What are the key properties of methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 473.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 58966309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).