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

C24H29FN4O3S2 — CID 89493892

IUPAC5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C24H29FN4O3S2/c1-15-12-22(25)26-14-19(15)29-34(30,31)21-13-17(10-11-20(21)32-3)23-16(2)27-24(33-23)28-18-8-6-4-5-7-9-18/h10-14,18,29H,4-9H2,1-3H3,(H,27,28)
InChIKeyIUUPPQJKXLEVPQ-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.91
Rot. Bonds7

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

5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide (PubChem CID 89493892) has the molecular formula C24H29FN4O3S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
PubChem CID89493892
Molecular FormulaC24H29FN4O3S2
Molecular Weight504.65 g/mol
Exact Mass504.17
IUPAC Name5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C24H29FN4O3S2/c1-15-12-22(25)26-14-19(15)29-34(30,31)21-13-17(10-11-20(21)32-3)23-16(2)27-24(33-23)28-18-8-6-4-5-7-9-18/h10-14,18,29H,4-9H2,1-3H3,(H,27,28)
InChIKeyIUUPPQJKXLEVPQ-UHFFFAOYSA-N
XLogP5.91
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide (CID 89493892) is 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C.
What is the InChIKey of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The InChIKey is IUUPPQJKXLEVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S2/c1-15-12-22(25)26-14-19(15)29-34(30,31)21-13-17(10-11-20(21)32-3)23-16(2)27-24(33-23)28-18-8-6-4-5-7-9-18/h10-14,18,29H,4-9H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide has a molecular weight of 504.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 89493892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).