6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione

C20H18N4O4S2 — CID 166195706

IUPAC6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)ccc2[nH]1
InChIInChI=1S/C20H18N4O4S2/c25-18-14-10-13(7-8-15(14)22-20(26)23-18)30(27,28)24-9-3-4-12(11-24)19-21-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H2,22,23,25,26)
InChIKeyWAZICDGYQXKQBO-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.39
Rot. Bonds3

About 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione

6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione (PubChem CID 166195706) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
PubChem CID166195706
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)ccc2[nH]1
InChIInChI=1S/C20H18N4O4S2/c25-18-14-10-13(7-8-15(14)22-20(26)23-18)30(27,28)24-9-3-4-12(11-24)19-21-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H2,22,23,25,26)
InChIKeyWAZICDGYQXKQBO-UHFFFAOYSA-N
XLogP2.39
TPSA115.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 17496411
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091
ethyl 4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 17498192
4-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 46557640
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
2-[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 8800412
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]-1,3-benzothiazole
CID 42939516
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
6-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 129325738

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione (CID 166195706) is 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CCCC(c4nc5ccccc5s4)C3)ccc2[nH]1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
The InChIKey is WAZICDGYQXKQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c25-18-14-10-13(7-8-15(14)22-20(26)23-18)30(27,28)24-9-3-4-12(11-24)19-21-16-5-1-2-6-17(16)29-19/h1-2,5-8,10,12H,3-4,9,11H2,(H2,22,23,25,26).
What are the key properties of 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione?
6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione has a molecular weight of 442.52 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166195706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).