4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide

C21H19F3N2O3S2 — CID 4100167

IUPAC4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H19F3N2O3S2/c1-2-3-4-11-29-14-9-7-13(8-10-14)19(28)26-20-25-16(15-6-5-12-30-15)17(31-20)18(27)21(22,23)24/h5-10,12H,2-4,11H2,1H3,(H,25,26,28)
InChIKeyCWBJADDDJXMWNL-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.44
Rot. Bonds9

About 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide

4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4100167) has the molecular formula C21H19F3N2O3S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4100167
Molecular FormulaC21H19F3N2O3S2
Molecular Weight468.52 g/mol
Exact Mass468.08
IUPAC Name4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C21H19F3N2O3S2/c1-2-3-4-11-29-14-9-7-13(8-10-14)19(28)26-20-25-16(15-6-5-12-30-15)17(31-20)18(27)21(22,23)24/h5-10,12H,2-4,11H2,1H3,(H,25,26,28)
InChIKeyCWBJADDDJXMWNL-UHFFFAOYSA-N
XLogP6.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[2-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-thiophen-2-yl-1,3-thiazol-5-yl]ethanone
CID 43968960
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235389
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 55604969
4-pentoxy-N-(thiatriazol-5-yl)benzamide
CID 19114286
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-butoxybenzamide
CID 5048299
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4284156
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide (CID 4100167) is 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide is CCCCCOc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is CWBJADDDJXMWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S2/c1-2-3-4-11-29-14-9-7-13(8-10-14)19(28)26-20-25-16(15-6-5-12-30-15)17(31-20)18(27)21(22,23)24/h5-10,12H,2-4,11H2,1H3,(H,25,26,28).
What are the key properties of 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.52 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-[4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4100167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).