(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C22H22F3N3O3S2 — CID 44589986

IUPAC(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O3S2/c23-15-12-17(25)16(24)10-13(15)9-14(26)11-20(29)28-22(5-7-33(30,31)8-6-22)21-27-18-3-1-2-4-19(18)32-21/h1-4,10,12,14H,5-9,11,26H2,(H,28,29)/t14-/m1/s1
InChIKeyRLNFYSABAXZGGZ-CQSZACIVSA-N
MW497.56 g/mol
LogP3.19
Rot. Bonds6

About (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 44589986) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID44589986
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N3O3S2/c23-15-12-17(25)16(24)10-13(15)9-14(26)11-20(29)28-22(5-7-33(30,31)8-6-22)21-27-18-3-1-2-4-19(18)32-21/h1-4,10,12,14H,5-9,11,26H2,(H,28,29)/t14-/m1/s1
InChIKeyRLNFYSABAXZGGZ-CQSZACIVSA-N
XLogP3.19
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 44589986) is (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is RLNFYSABAXZGGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c23-15-12-17(25)16(24)10-13(15)9-14(26)11-20(29)28-22(5-7-33(30,31)8-6-22)21-27-18-3-1-2-4-19(18)32-21/h1-4,10,12,14H,5-9,11,26H2,(H,28,29)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 497.56 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 44589986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).