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

C23H26FN3O4S2 — CID 44590039

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCOc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12
InChIInChI=1S/C23H26FN3O4S2/c1-31-18-7-4-8-19-21(18)26-22(32-19)23(9-11-33(29,30)12-10-23)27-20(28)14-16(25)13-15-5-2-3-6-17(15)24/h2-8,16H,9-14,25H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyADMAGCVVUGXBAI-MRXNPFEDSA-N
MW491.61 g/mol
LogP2.92
Rot. Bonds7

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

(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (PubChem CID 44590039) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
PubChem CID44590039
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
SMILESCOc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12
InChIInChI=1S/C23H26FN3O4S2/c1-31-18-7-4-8-19-21(18)26-22(32-19)23(9-11-33(29,30)12-10-23)27-20(28)14-16(25)13-15-5-2-3-6-17(15)24/h2-8,16H,9-14,25H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyADMAGCVVUGXBAI-MRXNPFEDSA-N
XLogP2.92
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-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

(3R)-3-amino-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590129
(3R)-3-amino-4-(5-chloro-2-fluorophenyl)-N-[4-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]butanamide
CID 44590183
(3R)-3-amino-N-[4-[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590185
(3R)-3-amino-4-(2,4,5-trifluorophenyl)-N-{4-[6-(2-methoxyethoxy)benzothiazol-2-yl]tetrahydropyran-4-yl}butanamide
CID 25110685
N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25187967
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 44589987
(3R)-3-amino-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590037
(3R)-3-amino-N-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44590038
2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 155515778
2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethyl-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 155516453
2-[12-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]dodecanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
CID 155517826
2-[6-[[2-[4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1,1-dioxothian-4-yl]-1,3-benzothiazol-6-yl]oxy]hexanoylamino]ethanesulfonic acid;2,2,2-trifluoroacetic acid
CID 155522880

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide (CID 44590039) is (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-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-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is COc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
The InChIKey is ADMAGCVVUGXBAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-31-18-7-4-8-19-21(18)26-22(32-19)23(9-11-33(29,30)12-10-23)27-20(28)14-16(25)13-15-5-2-3-6-17(15)24/h2-8,16H,9-14,25H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide?
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide has a molecular weight of 491.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-N-[4-(4-methoxy-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide is sourced from PubChem (CID 44590039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).