4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

C28H37N3O3S2 — CID 46010433

IUPAC4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2csc(COc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C28H37N3O3S2/c1-22(2)26-9-5-6-10-27(26)34-20-28-29-24(21-35-28)19-31(18-17-30-15-7-4-8-16-30)36(32,33)25-13-11-23(3)12-14-25/h5-6,9-14,21-22H,4,7-8,15-20H2,1-3H3
InChIKeyDANXOZQNKFKMJV-UHFFFAOYSA-N
MW527.76 g/mol
LogP5.83
Rot. Bonds11

About 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide

4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (PubChem CID 46010433) has the molecular formula C28H37N3O3S2 and a molecular weight of 527.76 g/mol. Its IUPAC name is 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
PubChem CID46010433
Molecular FormulaC28H37N3O3S2
Molecular Weight527.76 g/mol
Exact Mass527.23
IUPAC Name4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2csc(COc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C28H37N3O3S2/c1-22(2)26-9-5-6-10-27(26)34-20-28-29-24(21-35-28)19-31(18-17-30-15-7-4-8-16-30)36(32,33)25-13-11-23(3)12-14-25/h5-6,9-14,21-22H,4,7-8,15-20H2,1-3H3
InChIKeyDANXOZQNKFKMJV-UHFFFAOYSA-N
XLogP5.83
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide (CID 46010433) is 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2csc(COc3ccccc3C(C)C)n2)cc1.
What is the InChIKey of 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is DANXOZQNKFKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S2/c1-22(2)26-9-5-6-10-27(26)34-20-28-29-24(21-35-28)19-31(18-17-30-15-7-4-8-16-30)36(32,33)25-13-11-23(3)12-14-25/h5-6,9-14,21-22H,4,7-8,15-20H2,1-3H3.
What are the key properties of 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide?
4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 527.76 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 46010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).