5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide

C24H29FN4O2S2 — CID 145359583

IUPAC5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C24H29FN4O2S2/c1-15-11-22(25)26-14-19(15)29-33(30)21-12-18(9-10-20(21)31-3)23-16(2)28-24(32-23)27-13-17-7-5-4-6-8-17/h9-12,14,17,29H,4-8,13H2,1-3H3,(H,27,28)
InChIKeyMTSDGRDXUVQDGV-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.10
Rot. Bonds8

About 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide

5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide (PubChem CID 145359583) has the molecular formula C24H29FN4O2S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide.

Molecular Properties

Compound Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide
PubChem CID145359583
Molecular FormulaC24H29FN4O2S2
Molecular Weight488.65 g/mol
Exact Mass488.17
IUPAC Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C24H29FN4O2S2/c1-15-11-22(25)26-14-19(15)29-33(30)21-12-18(9-10-20(21)31-3)23-16(2)28-24(32-23)27-13-17-7-5-4-6-8-17/h9-12,14,17,29H,4-8,13H2,1-3H3,(H,27,28)
InChIKeyMTSDGRDXUVQDGV-UHFFFAOYSA-N
XLogP6.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide
CID 20647101
[4-(4-Methoxy-phenyl)-thiazol-2-yl]-pyridin-3-yl-amine
CID 714205
4-[1-amino-2-(4-methoxyphenyl)ethyl]-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 46943803
N-[5-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 122187991
2-amino-N-[5-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 145959980
5-benzyl-4-(4-methoxyphenyl)-N-(3-pyridylmethyl)thiazol-2-amine
CID 72706939
4-[amino-(4-methoxyphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 49789733
4-[1-amino-2-(4-methoxyphenyl)ethyl]-N-(3,6-dimethylpyrazin-2-yl)-1,3-thiazol-2-amine
CID 49790067
ethyl (E)-2-[4-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butoxy]phenyl]ethenesulfonate
CID 70697358
3-[(2-methoxyphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 70789408
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide
CID 121452598
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452652

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide?
The IUPAC name of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide (CID 145359583) is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide.
What is the SMILES notation for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide?
The canonical SMILES for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)Nc1cnc(F)cc1C.
What is the InChIKey of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide?
The InChIKey is MTSDGRDXUVQDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S2/c1-15-11-22(25)26-14-19(15)29-33(30)21-12-18(9-10-20(21)31-3)23-16(2)28-24(32-23)27-13-17-7-5-4-6-8-17/h9-12,14,17,29H,4-8,13H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide?
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide has a molecular weight of 488.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfinamide is sourced from PubChem (CID 145359583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).