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

C23H28FN5O4S2 — CID 130383714

IUPACN-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1c(C)cncc1F
InChIInChI=1S/C23H28FN5O4S2/c1-13-10-25-12-18(24)20(13)29-35(30,31)19-9-17(11-26-22(19)32-4)21-15(3)28-23(34-21)27-14(2)16-5-7-33-8-6-16/h9-12,14,16H,5-8H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyPOVSYAUWJDNCJZ-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.39
Rot. Bonds8

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

N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (PubChem CID 130383714) has the molecular formula C23H28FN5O4S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
PubChem CID130383714
Molecular FormulaC23H28FN5O4S2
Molecular Weight521.64 g/mol
Exact Mass521.16
IUPAC NameN-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
SMILESCOc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1c(C)cncc1F
InChIInChI=1S/C23H28FN5O4S2/c1-13-10-25-12-18(24)20(13)29-35(30,31)19-9-17(11-26-22(19)32-4)21-15(3)28-23(34-21)27-14(2)16-5-7-33-8-6-16/h9-12,14,16H,5-8H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyPOVSYAUWJDNCJZ-UHFFFAOYSA-N
XLogP4.39
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (CID 130383714) is N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1c(C)cncc1F.
What is the InChIKey of N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The InChIKey is POVSYAUWJDNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S2/c1-13-10-25-12-18(24)20(13)29-35(30,31)19-9-17(11-26-22(19)32-4)21-15(3)28-23(34-21)27-14(2)16-5-7-33-8-6-16/h9-12,14,16H,5-8H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide has a molecular weight of 521.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 130383714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).