(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

C23H26FN3O3S2 — CID 44590127

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H26FN3O3S2/c1-15-6-7-19-20(12-15)31-22(26-19)23(8-10-32(29,30)11-9-23)27-21(28)14-17(25)13-16-4-2-3-5-18(16)24/h2-7,12,17H,8-11,13-14,25H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyGGWUFIQXDXHGQJ-QGZVFWFLSA-N
MW475.61 g/mol
LogP3.22
Rot. Bonds6

About (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide

(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (PubChem CID 44590127) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
PubChem CID44590127
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C23H26FN3O3S2/c1-15-6-7-19-20(12-15)31-22(26-19)23(8-10-32(29,30)11-9-23)27-21(28)14-17(25)13-16-4-2-3-5-18(16)24/h2-7,12,17H,8-11,13-14,25H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyGGWUFIQXDXHGQJ-QGZVFWFLSA-N
XLogP3.22
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

FAAH inhibitor 1
CID 1190414
Thiazolopiperidine 76
CID 9983092
(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
CID 23644680
Trifluoroethylamine inhibitor, 23
CID 23648293
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 16830520
Thiazolopiperidine 71
CID 23645943
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-ethanesulfonamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646584
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (CID 44590127) is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is Cc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The InChIKey is GGWUFIQXDXHGQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-15-6-7-19-20(12-15)31-22(26-19)23(8-10-32(29,30)11-9-23)27-21(28)14-17(25)13-16-4-2-3-5-18(16)24/h2-7,12,17H,8-11,13-14,25H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide has a molecular weight of 475.61 g/mol, XLogP of 3.22, 6 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-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 44590127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).