(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C24H24F3N3O3S2 — CID 71459679

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c25-19-12-21(27)20(26)10-16(19)9-18(28)11-23(31)30-24(4-6-35(32,33)7-5-24)17-3-1-2-15(8-17)22-13-29-14-34-22/h1-3,8,10,12-14,18H,4-7,9,11,28H2,(H,30,31)/t18-/m1/s1
InChIKeyLZRNDAKXSHXRJN-GOSISDBHSA-N
MW523.60 g/mol
LogP3.71
Rot. Bonds7

About (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71459679) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71459679
Molecular FormulaC24H24F3N3O3S2
Molecular Weight523.60 g/mol
Exact Mass523.12
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c25-19-12-21(27)20(26)10-16(19)9-18(28)11-23(31)30-24(4-6-35(32,33)7-5-24)17-3-1-2-15(8-17)22-13-29-14-34-22/h1-3,8,10,12-14,18H,4-7,9,11,28H2,(H,30,31)/t18-/m1/s1
InChIKeyLZRNDAKXSHXRJN-GOSISDBHSA-N
XLogP3.71
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71459679) is (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is LZRNDAKXSHXRJN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c25-19-12-21(27)20(26)10-16(19)9-18(28)11-23(31)30-24(4-6-35(32,33)7-5-24)17-3-1-2-15(8-17)22-13-29-14-34-22/h1-3,8,10,12-14,18H,4-7,9,11,28H2,(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 523.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71459679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).