N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide

C20H24F3N3O3S — CID 146233985

IUPACN-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide
SMILESCCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(=O)N(C)CCO)c1OC(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-5-6-12(2)25-16-13(3)14(18-24-7-10-30-18)11-15(17(16)29-20(21,22)23)19(28)26(4)8-9-27/h7,10-11,27H,5-6,8-9H2,1-4H3/b25-12+
InChIKeyISPBCVRCEKTVMG-BRJLIKDPSA-N
MW443.49 g/mol
LogP4.97
Rot. Bonds8

About N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide

N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide (PubChem CID 146233985) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide
PubChem CID146233985
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC NameN-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide
SMILESCCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(=O)N(C)CCO)c1OC(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-5-6-12(2)25-16-13(3)14(18-24-7-10-30-18)11-15(17(16)29-20(21,22)23)19(28)26(4)8-9-27/h7,10-11,27H,5-6,8-9H2,1-4H3/b25-12+
InChIKeyISPBCVRCEKTVMG-BRJLIKDPSA-N
XLogP4.97
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide (CID 146233985) is N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide is CCC/C(C)=N/c1c(C)c(-c2nccs2)cc(C(=O)N(C)CCO)c1OC(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide?
The InChIKey is ISPBCVRCEKTVMG-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-5-6-12(2)25-16-13(3)14(18-24-7-10-30-18)11-15(17(16)29-20(21,22)23)19(28)26(4)8-9-27/h7,10-11,27H,5-6,8-9H2,1-4H3/b25-12+.
What are the key properties of N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide?
N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide has a molecular weight of 443.49 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N,4-dimethyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146233985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).