2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide

C26H33N3O3S2 — CID 154644812

IUPAC2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)Nc1ccccc1C
InChIInChI=1S/C26H33N3O3S2/c1-17-8-6-7-9-21(17)29-34(30)23-16-19(10-11-22(23)31-5)24-18(2)27-25(33-24)28-26(3,4)20-12-14-32-15-13-20/h6-11,16,20,29H,12-15H2,1-5H3,(H,27,28)
InChIKeyQUFOPHSOCXZFAT-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.19
Rot. Bonds8

About 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide

2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide (PubChem CID 154644812) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide.

Molecular Properties

Compound Name2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide
PubChem CID154644812
Molecular FormulaC26H33N3O3S2
Molecular Weight499.70 g/mol
Exact Mass499.20
IUPAC Name2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide
SMILESCOc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)Nc1ccccc1C
InChIInChI=1S/C26H33N3O3S2/c1-17-8-6-7-9-21(17)29-34(30)23-16-19(10-11-22(23)31-5)24-18(2)27-25(33-24)28-26(3,4)20-12-14-32-15-13-20/h6-11,16,20,29H,12-15H2,1-5H3,(H,27,28)
InChIKeyQUFOPHSOCXZFAT-UHFFFAOYSA-N
XLogP6.19
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide?
The IUPAC name of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide (CID 154644812) is 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide.
What is the SMILES notation for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide?
The canonical SMILES for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide is COc1ccc(-c2sc(NC(C)(C)C3CCOCC3)nc2C)cc1S(=O)Nc1ccccc1C.
What is the InChIKey of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide?
The InChIKey is QUFOPHSOCXZFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-17-8-6-7-9-21(17)29-34(30)23-16-19(10-11-22(23)31-5)24-18(2)27-25(33-24)28-26(3,4)20-12-14-32-15-13-20/h6-11,16,20,29H,12-15H2,1-5H3,(H,27,28).
What are the key properties of 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide?
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide has a molecular weight of 499.70 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide is sourced from PubChem (CID 154644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).