2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

C21H21N3O4S — CID 10136334

IUPAC2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)sc4c3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13-2-5-15(6-3-13)28-16-8-10-24(11-9-16)20(26)19(25)22-14-4-7-17-18(12-14)29-21(27)23-17/h2-7,12,16H,8-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyOREIQOCZSAKNDO-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.91
Rot. Bonds3

About 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide

2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (PubChem CID 10136334) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
PubChem CID10136334
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide
SMILESCc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)sc4c3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-13-2-5-15(6-3-13)28-16-8-10-24(11-9-16)20(26)19(25)22-14-4-7-17-18(12-14)29-21(27)23-17/h2-7,12,16H,8-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyOREIQOCZSAKNDO-UHFFFAOYSA-N
XLogP2.91
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide (CID 10136334) is 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)sc4c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is OREIQOCZSAKNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-2-5-15(6-3-13)28-16-8-10-24(11-9-16)20(26)19(25)22-14-4-7-17-18(12-14)29-21(27)23-17/h2-7,12,16H,8-11H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide?
2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 10136334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).