(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

C25H28FN3O3S2 — CID 71457765

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIInChI=1S/C25H28FN3O3S2/c1-17-23(18-7-3-2-4-8-18)28-24(33-17)25(11-13-34(31,32)14-12-25)29-22(30)16-20(27)15-19-9-5-6-10-21(19)26/h2-10,20H,11-16,27H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyFKSXZNKCPISBDB-HXUWFJFHSA-N
MW501.65 g/mol
LogP3.74
Rot. Bonds7

About (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (PubChem CID 71457765) has the molecular formula C25H28FN3O3S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
PubChem CID71457765
Molecular FormulaC25H28FN3O3S2
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIInChI=1S/C25H28FN3O3S2/c1-17-23(18-7-3-2-4-8-18)28-24(33-17)25(11-13-34(31,32)14-12-25)29-22(30)16-20(27)15-19-9-5-6-10-21(19)26/h2-10,20H,11-16,27H2,1H3,(H,29,30)/t20-/m1/s1
InChIKeyFKSXZNKCPISBDB-HXUWFJFHSA-N
XLogP3.74
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

Thiazolopiperidine 76
CID 9983092
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrido[3,4-d][1,3]thiazol-5-yl]butan-1-one
CID 10388027
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{2-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-pyrido[3,4-d][1,3]thiazol-5-yl}butan-1-one
CID 10412922
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl]butan-1-one
CID 23645940
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{2-[4-(methylsulfanyl)phenyl]-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl}butan-1-one
CID 23645942
Thiazolopiperidine 71
CID 23645943
N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
2-(4-fluorophenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}acetamide
CID 7518163
2-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16259765
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide
CID 44589985
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44589986
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 44590127

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (CID 71457765) is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is Cc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The InChIKey is FKSXZNKCPISBDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN3O3S2/c1-17-23(18-7-3-2-4-8-18)28-24(33-17)25(11-13-34(31,32)14-12-25)29-22(30)16-20(27)15-19-9-5-6-10-21(19)26/h2-10,20H,11-16,27H2,1H3,(H,29,30)/t20-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide has a molecular weight of 501.65 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 71457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).