3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C22H24N2O6S2 — CID 87205538

IUPAC3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCC(OC)OC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)C)C(=O)NC3=NC=C(S3)C
InChIInChI=1S/C22H24N2O6S2/c1-5-20(28-3)30-18-11-15(21(25)24-22-23-13-14(2)31-22)10-17(12-18)29-16-6-8-19(9-7-16)32(4,26)27/h6-13,20H,5H2,1-4H3,(H,23,24,25)
InChIKeyGHSMMEJCSJDUNP-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.20
Rot. Bonds9

About 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 87205538) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID87205538
Molecular FormulaC22H24N2O6S2
Molecular Weight476.60 g/mol
Exact Mass476.11
IUPAC Name3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCC(OC)OC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)C)C(=O)NC3=NC=C(S3)C
InChIInChI=1S/C22H24N2O6S2/c1-5-20(28-3)30-18-11-15(21(25)24-22-23-13-14(2)31-22)10-17(12-18)29-16-6-8-19(9-7-16)32(4,26)27/h6-13,20H,5H2,1-4H3,(H,23,24,25)
InChIKeyGHSMMEJCSJDUNP-UHFFFAOYSA-N
XLogP4.20
TPSA140.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity708

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 87205538) is 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CCC(OC)OC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)C)C(=O)NC3=NC=C(S3)C.
What is the InChIKey of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is GHSMMEJCSJDUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-5-20(28-3)30-18-11-15(21(25)24-22-23-13-14(2)31-22)10-17(12-18)29-16-6-8-19(9-7-16)32(4,26)27/h6-13,20H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 476.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87205538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).