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

C16H18F3N3O5S — CID 154956334

IUPAC(4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C16H18F3N3O5S/c1-8(23)13-22-15(20,7-28-13)14(25)21-10(3-4-16(17,18)19)11-5-9(26-2)6-12(24)27-11/h5-6,10H,3-4,7,20H2,1-2H3,(H,21,25)/t10-,15+/m1/s1
InChIKeyGTXRNNGXBDXWCK-BMIGLBTASA-N
MW421.40 g/mol
LogP1.54
Rot. Bonds7

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

(4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 154956334) has the molecular formula C16H18F3N3O5S and a molecular weight of 421.40 g/mol. Its IUPAC name is (4R)-2-acetyl-4-amino-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-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
PubChem CID154956334
Molecular FormulaC16H18F3N3O5S
Molecular Weight421.40 g/mol
Exact Mass421.09
IUPAC Name(4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
SMILESCOc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1
InChIInChI=1S/C16H18F3N3O5S/c1-8(23)13-22-15(20,7-28-13)14(25)21-10(3-4-16(17,18)19)11-5-9(26-2)6-12(24)27-11/h5-6,10H,3-4,7,20H2,1-2H3,(H,21,25)/t10-,15+/m1/s1
InChIKeyGTXRNNGXBDXWCK-BMIGLBTASA-N
XLogP1.54
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-amino-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-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 154956334) is (4R)-2-acetyl-4-amino-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-acetyl-4-amino-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-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is COc1cc([C@@H](CCC(F)(F)F)NC(=O)[C@]2(N)CSC(C(C)=O)=N2)oc(=O)c1.
What is the InChIKey of (4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
The InChIKey is GTXRNNGXBDXWCK-BMIGLBTASA-N. The full InChI is InChI=1S/C16H18F3N3O5S/c1-8(23)13-22-15(20,7-28-13)14(25)21-10(3-4-16(17,18)19)11-5-9(26-2)6-12(24)27-11/h5-6,10H,3-4,7,20H2,1-2H3,(H,21,25)/t10-,15+/m1/s1.
What are the key properties of (4R)-2-acetyl-4-amino-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?
(4R)-2-acetyl-4-amino-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 421.40 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-acetyl-4-amino-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 154956334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).