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

C24H29FN4O3S2 — CID 145359432

IUPACN-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)Nc1c(C)cncc1F
InChIInChI=1S/C24H29FN4O3S2/c1-14-12-26-13-19(25)22(14)29-34(30)21-11-18(5-6-20(21)31-4)23-16(3)28-24(33-23)27-15(2)17-7-9-32-10-8-17/h5-6,11-13,15,17H,7-10H2,1-4H3,(H,26,29)(H,27,28)
InChIKeySZWJMOPZPMBWOA-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.33
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]benzenesulfinamide

N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide (PubChem CID 145359432) has the molecular formula C24H29FN4O3S2 and a molecular weight of 504.65 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]benzenesulfinamide.

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]benzenesulfinamide
PubChem CID145359432
Molecular FormulaC24H29FN4O3S2
Molecular Weight504.65 g/mol
Exact Mass504.17
IUPAC NameN-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)Nc1c(C)cncc1F
InChIInChI=1S/C24H29FN4O3S2/c1-14-12-26-13-19(25)22(14)29-34(30)21-11-18(5-6-20(21)31-4)23-16(3)28-24(33-23)27-15(2)17-7-9-32-10-8-17/h5-6,11-13,15,17H,7-10H2,1-4H3,(H,26,29)(H,27,28)
InChIKeySZWJMOPZPMBWOA-UHFFFAOYSA-N
XLogP5.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]benzenesulfinamide?
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]benzenesulfinamide (CID 145359432) is N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide.
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]benzenesulfinamide?
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]benzenesulfinamide is COc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=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]benzenesulfinamide?
The InChIKey is SZWJMOPZPMBWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S2/c1-14-12-26-13-19(25)22(14)29-34(30)21-11-18(5-6-20(21)31-4)23-16(3)28-24(33-23)27-15(2)17-7-9-32-10-8-17/h5-6,11-13,15,17H,7-10H2,1-4H3,(H,26,29)(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]benzenesulfinamide?
N-(3-fluoro-5-methyl-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide has a molecular weight of 504.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzenesulfinamide is sourced from PubChem (CID 145359432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).