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

C22H22N4OS — CID 135928225

IUPAC2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4OS/c1-14(20-23-17-9-3-2-8-16(17)21(27)25-20)26-12-6-7-15(13-26)22-24-18-10-4-5-11-19(18)28-22/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25,27)/t14-,15-/m1/s1
InChIKeyIGNNDXVFSRUCQJ-HUUCEWRRSA-N
MW390.51 g/mol
LogP4.47
Rot. Bonds3

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

2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135928225) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135928225
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4OS/c1-14(20-23-17-9-3-2-8-16(17)21(27)25-20)26-12-6-7-15(13-26)22-24-18-10-4-5-11-19(18)28-22/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25,27)/t14-,15-/m1/s1
InChIKeyIGNNDXVFSRUCQJ-HUUCEWRRSA-N
XLogP4.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136898181
2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136680674
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
2-[(1S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41099273
2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135622289
ethyl 1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxylate
CID 135952979
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
2-[(1S)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 25399378
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
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
2-[(1R)-1-[(2R)-2-methylmorpholin-4-yl]ethyl]-3H-quinazolin-4-one
CID 136756837

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135928225) is 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is IGNNDXVFSRUCQJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14(20-23-17-9-3-2-8-16(17)21(27)25-20)26-12-6-7-15(13-26)22-24-18-10-4-5-11-19(18)28-22/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,25,27)/t14-,15-/m1/s1.
What are the key properties of 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135928225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).