2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid

C18H23N3O7S2 — CID 171668780

IUPAC2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESCC1CCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O3S2.C2H2O4/c1-11-5-7-19(8-6-11)10-15(20)18-16-17-13-4-3-12(24(2,21)22)9-14(13)23-16;3-1(4)2(5)6/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,20);(H,3,4)(H,5,6)
InChIKeyWXZYGJKYGVSNSN-UHFFFAOYSA-N
MW457.53 g/mol
LogP1.53
Rot. Bonds4

About 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid

2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid (PubChem CID 171668780) has the molecular formula C18H23N3O7S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
PubChem CID171668780
Molecular FormulaC18H23N3O7S2
Molecular Weight457.53 g/mol
Exact Mass457.10
IUPAC Name2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
SMILESCC1CCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O3S2.C2H2O4/c1-11-5-7-19(8-6-11)10-15(20)18-16-17-13-4-3-12(24(2,21)22)9-14(13)23-16;3-1(4)2(5)6/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,20);(H,3,4)(H,5,6)
InChIKeyWXZYGJKYGVSNSN-UHFFFAOYSA-N
XLogP1.53
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 51861771
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 171364462
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
N-(6-amino-1,3-benzothiazol-2-yl)-2-(3-methylpiperidin-1-yl)acetamide
CID 43081339
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7222707
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 55335075

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid (CID 171668780) is 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid is CC1CCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
The InChIKey is WXZYGJKYGVSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2.C2H2O4/c1-11-5-7-19(8-6-11)10-15(20)18-16-17-13-4-3-12(24(2,21)22)9-14(13)23-16;3-1(4)2(5)6/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18,20);(H,3,4)(H,5,6).
What are the key properties of 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid?
2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid has a molecular weight of 457.53 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 171668780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).