5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

C18H20N4O4S2 — CID 24511540

IUPAC5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20N4O4S2/c1-20-11-15(17(23)21(2)18(20)24)28(25,26)22-10-6-5-8-13(22)16-19-12-7-3-4-9-14(12)27-16/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyZWVHWTCGILNTTM-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.61
Rot. Bonds3

About 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 24511540) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
PubChem CID24511540
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c(=O)n(C)c1=O
InChIInChI=1S/C18H20N4O4S2/c1-20-11-15(17(23)21(2)18(20)24)28(25,26)22-10-6-5-8-13(22)16-19-12-7-3-4-9-14(12)27-16/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyZWVHWTCGILNTTM-UHFFFAOYSA-N
XLogP1.61
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-methoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 51249614
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
5-[2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylbenzimidazol-2-yl]pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 42947905
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 55435590
2-[(2S)-1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40746757
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 40819293
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 55582095
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (CID 24511540) is 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2CCCCC2c2nc3ccccc3s2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZWVHWTCGILNTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-20-11-15(17(23)21(2)18(20)24)28(25,26)22-10-6-5-8-13(22)16-19-12-7-3-4-9-14(12)27-16/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3.
What are the key properties of 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 420.52 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 24511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).