N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide

C23H27FN4O4S2 — CID 130383835

IUPACN-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ncccc1F
InChIInChI=1S/C23H27FN4O4S2/c1-14(16-8-11-32-12-9-16)26-23-27-15(2)21(33-23)17-6-7-19(31-3)20(13-17)34(29,30)28-22-18(24)5-4-10-25-22/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVWYHIKIKJXQISL-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.69
Rot. Bonds8

About N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide

N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 130383835) has the molecular formula C23H27FN4O4S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID130383835
Molecular FormulaC23H27FN4O4S2
Molecular Weight506.63 g/mol
Exact Mass506.15
IUPAC NameN-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ncccc1F
InChIInChI=1S/C23H27FN4O4S2/c1-14(16-8-11-32-12-9-16)26-23-27-15(2)21(33-23)17-6-7-19(31-3)20(13-17)34(29,30)28-22-18(24)5-4-10-25-22/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyVWYHIKIKJXQISL-UHFFFAOYSA-N
XLogP4.69
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide (CID 130383835) is N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide is COc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ncccc1F.
What is the InChIKey of N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is VWYHIKIKJXQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S2/c1-14(16-8-11-32-12-9-16)26-23-27-15(2)21(33-23)17-6-7-19(31-3)20(13-17)34(29,30)28-22-18(24)5-4-10-25-22/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 130383835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).