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

C24H30N4O3S2 — CID 159402664

IUPAC2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide
SMILESCc1ccncc1NS(=O)(=O)c1cc(-c2sc(NC(C)C3CCOCC3)nc2C)ccc1C
InChIInChI=1S/C24H30N4O3S2/c1-15-7-10-25-14-21(15)28-33(29,30)22-13-20(6-5-16(22)2)23-18(4)27-24(32-23)26-17(3)19-8-11-31-12-9-19/h5-7,10,13-14,17,19,28H,8-9,11-12H2,1-4H3,(H,26,27)
InChIKeyLNNVXIIQLNKIDW-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.16
Rot. Bonds7

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

2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide (PubChem CID 159402664) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide
PubChem CID159402664
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide
SMILESCc1ccncc1NS(=O)(=O)c1cc(-c2sc(NC(C)C3CCOCC3)nc2C)ccc1C
InChIInChI=1S/C24H30N4O3S2/c1-15-7-10-25-14-21(15)28-33(29,30)22-13-20(6-5-16(22)2)23-18(4)27-24(32-23)26-17(3)19-8-11-31-12-9-19/h5-7,10,13-14,17,19,28H,8-9,11-12H2,1-4H3,(H,26,27)
InChIKeyLNNVXIIQLNKIDW-UHFFFAOYSA-N
XLogP5.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide (CID 159402664) is 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide is Cc1ccncc1NS(=O)(=O)c1cc(-c2sc(NC(C)C3CCOCC3)nc2C)ccc1C.
What is the InChIKey of 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide?
The InChIKey is LNNVXIIQLNKIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-15-7-10-25-14-21(15)28-33(29,30)22-13-20(6-5-16(22)2)23-18(4)27-24(32-23)26-17(3)19-8-11-31-12-9-19/h5-7,10,13-14,17,19,28H,8-9,11-12H2,1-4H3,(H,26,27).
What are the key properties of 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide?
2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide has a molecular weight of 486.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 159402664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).