2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

C22H23N4OS+ — CID 135809096

IUPAC2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H22N4OS/c1-14(20-23-17-7-3-2-6-16(17)21(27)25-20)26-12-10-15(11-13-26)22-24-18-8-4-5-9-19(18)28-22/h2-9,14-15H,10-13H2,1H3,(H,23,25,27)/p+1/t14-/m0/s1
InChIKeyZRXZBRNLETZPLJ-AWEZNQCLSA-O
MW391.52 g/mol
LogP3.06
Rot. Bonds3

About 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135809096) has the molecular formula C22H23N4OS+ and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135809096
Molecular FormulaC22H23N4OS+
Molecular Weight391.52 g/mol
Exact Mass391.16
IUPAC Name2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H22N4OS/c1-14(20-23-17-7-3-2-6-16(17)21(27)25-20)26-12-10-15(11-13-26)22-24-18-8-4-5-9-19(18)28-22/h2-9,14-15H,10-13H2,1H3,(H,23,25,27)/p+1/t14-/m0/s1
InChIKeyZRXZBRNLETZPLJ-AWEZNQCLSA-O
XLogP3.06
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612925
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225
2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135612919
2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135739690
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8676877
2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808016
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135811796
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-carbamoyl-2-phenylacetamide
CID 8832281
2-[(1R)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 31379835

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135809096) is 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is ZRXZBRNLETZPLJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H22N4OS/c1-14(20-23-17-7-3-2-6-16(17)21(27)25-20)26-12-10-15(11-13-26)22-24-18-8-4-5-9-19(18)28-22/h2-9,14-15H,10-13H2,1H3,(H,23,25,27)/p+1/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 391.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).