(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C21H29F3N2O6S — CID 162784680

IUPAC(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCOC(C)(OCC)C1=N[C@](C)(C(=O)N[C@H](CCC(F)(F)F)c2cc(OC)cc(=O)o2)CS1
InChIInChI=1S/C21H29F3N2O6S/c1-6-30-20(4,31-7-2)18-26-19(3,12-33-18)17(28)25-14(8-9-21(22,23)24)15-10-13(29-5)11-16(27)32-15/h10-11,14H,6-9,12H2,1-5H3,(H,25,28)/t14-,19+/m1/s1
InChIKeyHBFOTLGBXVNRBS-KUHUBIRLSA-N
MW494.53 g/mol
LogP3.84
Rot. Bonds11

About (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 162784680) has the molecular formula C21H29F3N2O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID162784680
Molecular FormulaC21H29F3N2O6S
Molecular Weight494.53 g/mol
Exact Mass494.17
IUPAC Name(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCCOC(C)(OCC)C1=N[C@](C)(C(=O)N[C@H](CCC(F)(F)F)c2cc(OC)cc(=O)o2)CS1
InChIInChI=1S/C21H29F3N2O6S/c1-6-30-20(4,31-7-2)18-26-19(3,12-33-18)17(28)25-14(8-9-21(22,23)24)15-10-13(29-5)11-16(27)32-15/h10-11,14H,6-9,12H2,1-5H3,(H,25,28)/t14-,19+/m1/s1
InChIKeyHBFOTLGBXVNRBS-KUHUBIRLSA-N
XLogP3.84
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 162784680) is (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is CCOC(C)(OCC)C1=N[C@](C)(C(=O)N[C@H](CCC(F)(F)F)c2cc(OC)cc(=O)o2)CS1.
What is the InChIKey of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is HBFOTLGBXVNRBS-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H29F3N2O6S/c1-6-30-20(4,31-7-2)18-26-19(3,12-33-18)17(28)25-14(8-9-21(22,23)24)15-10-13(29-5)11-16(27)32-15/h10-11,14H,6-9,12H2,1-5H3,(H,25,28)/t14-,19+/m1/s1.
What are the key properties of (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162784680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).