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

C24H25F2N3O3S2 — CID 71463122

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C24H25F2N3O3S2/c25-18-7-5-16(6-8-18)21-15-33-23(28-21)24(9-11-34(31,32)12-10-24)29-22(30)14-19(27)13-17-3-1-2-4-20(17)26/h1-8,15,19H,9-14,27H2,(H,29,30)/t19-/m1/s1
InChIKeyDINSMNCBXHZOQU-LJQANCHMSA-N
MW505.61 g/mol
LogP3.57
Rot. Bonds7

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

(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide (PubChem CID 71463122) has the molecular formula C24H25F2N3O3S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
PubChem CID71463122
Molecular FormulaC24H25F2N3O3S2
Molecular Weight505.61 g/mol
Exact Mass505.13
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C24H25F2N3O3S2/c25-18-7-5-16(6-8-18)21-15-33-23(28-21)24(9-11-34(31,32)12-10-24)29-22(30)14-19(27)13-17-3-1-2-4-20(17)26/h1-8,15,19H,9-14,27H2,(H,29,30)/t19-/m1/s1
InChIKeyDINSMNCBXHZOQU-LJQANCHMSA-N
XLogP3.57
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-(2-{[(Propylsulfonyl)amino]methyl}-1,3-Thiazol-4-Yl)-N-(3,3,3-Trifluoropropyl)benzamide
CID 73505035
2-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119106
Thiazolopiperidine 71
CID 23645943
2,6-difluoro-N-(2-(2-phenylthiazol-4-yl)ethyl)benzamide
CID 16194573
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclohexanecarboxamide
CID 22583820
4-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344738
3-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 84239271
2-(4-fluorophenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethyl)acetamide
CID 7119190
2-(3-methylphenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethyl)acetamide
CID 7287530
N-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)benzamide
CID 7518516

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide (CID 71463122) is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide is N[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
The InChIKey is DINSMNCBXHZOQU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F2N3O3S2/c25-18-7-5-16(6-8-18)21-15-33-23(28-21)24(9-11-34(31,32)12-10-24)29-22(30)14-19(27)13-17-3-1-2-4-20(17)26/h1-8,15,19H,9-14,27H2,(H,29,30)/t19-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide has a molecular weight of 505.61 g/mol, XLogP of 3.57, 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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 71463122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).