4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide

C23H19FN6O2S2 — CID 152633609

IUPAC4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1ccc2snnc2c1C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C23H19FN6O2S2/c24-12-3-1-2-10(6-12)20-19(27-23(26)33-20)22(32)30-13(7-11-8-16(11)30)9-15-14(21(25)31)4-5-17-18(15)28-29-34-17/h1-6,11,13,16H,7-9H2,(H2,25,31)(H2,26,27)/t11-,13+,16+/m1/s1
InChIKeyZEBBTKSXBJPVAK-FFSVYQOJSA-N
MW494.58 g/mol
LogP3.48
Rot. Bonds5

About 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide

4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide (PubChem CID 152633609) has the molecular formula C23H19FN6O2S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide
PubChem CID152633609
Molecular FormulaC23H19FN6O2S2
Molecular Weight494.58 g/mol
Exact Mass494.10
IUPAC Name4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide
SMILESNC(=O)c1ccc2snnc2c1C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1
InChIInChI=1S/C23H19FN6O2S2/c24-12-3-1-2-10(6-12)20-19(27-23(26)33-20)22(32)30-13(7-11-8-16(11)30)9-15-14(21(25)31)4-5-17-18(15)28-29-34-17/h1-6,11,13,16H,7-9H2,(H2,25,31)(H2,26,27)/t11-,13+,16+/m1/s1
InChIKeyZEBBTKSXBJPVAK-FFSVYQOJSA-N
XLogP3.48
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide 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

2-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 150137862
2-[[(1S,3S,5S)-2-[2-amino-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]quinoline-8-carboxamide
CID 159444158
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67081101
[2-amino-5-(3-fluorophenyl)-1,3-thiazol-4-yl]-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]methanone;2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
CID 162622590
N-[[(1S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 87261184
N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 86653675
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]carbamate
CID 87261117
2-[[(1S,3S,5S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3-benzothiazole-7-carboxamide
CID 159664938
(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methyl-2-azabicyclo[3.1.0]hexane-5-carboxamide
CID 173112583
N-[[(3S)-2-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 24989837
[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone;1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 171924824
N-[[(3S,4S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87183994

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The IUPAC name of 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide (CID 152633609) is 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide is NC(=O)c1ccc2snnc2c1C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)c1nc(N)sc1-c1cccc(F)c1.
What is the InChIKey of 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZEBBTKSXBJPVAK-FFSVYQOJSA-N. The full InChI is InChI=1S/C23H19FN6O2S2/c24-12-3-1-2-10(6-12)20-19(27-23(26)33-20)22(32)30-13(7-11-8-16(11)30)9-15-14(21(25)31)4-5-17-18(15)28-29-34-17/h1-6,11,13,16H,7-9H2,(H2,25,31)(H2,26,27)/t11-,13+,16+/m1/s1.
What are the key properties of 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide?
4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S,5S)-2-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,2,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 152633609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).