N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide

C17H23N3O3S2 — CID 92633613

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C17H23N3O3S2/c1-11-8-12(2)16-14(9-11)24-17(19-16)18-15(21)10-13-4-6-20(7-5-13)25(3,22)23/h8-9,13H,4-7,10H2,1-3H3,(H,18,19,21)
InChIKeyHAOJFLFMCYBMOH-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.91
Rot. Bonds4

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 92633613) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID92633613
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)sc2c1
InChIInChI=1S/C17H23N3O3S2/c1-11-8-12(2)16-14(9-11)24-17(19-16)18-15(21)10-13-4-6-20(7-5-13)25(3,22)23/h8-9,13H,4-7,10H2,1-3H3,(H,18,19,21)
InChIKeyHAOJFLFMCYBMOH-UHFFFAOYSA-N
XLogP2.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 92633613) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide is Cc1cc(C)c2nc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is HAOJFLFMCYBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-11-8-12(2)16-14(9-11)24-17(19-16)18-15(21)10-13-4-6-20(7-5-13)25(3,22)23/h8-9,13H,4-7,10H2,1-3H3,(H,18,19,21).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 381.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 92633613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).