2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one

C21H20ClN4OS+ — CID 135751834

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H19ClN4OS/c22-13-8-9-14-16(11-13)23-19(25-20(14)27)12-26-10-4-3-6-17(26)21-24-15-5-1-2-7-18(15)28-21/h1-2,5,7-9,11,17H,3-4,6,10,12H2,(H,23,25,27)/p+1/t17-/m1/s1
InChIKeyYMMNNCGYLMWISD-QGZVFWFLSA-O
MW411.94 g/mol
LogP3.50
Rot. Bonds3

About 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one

2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 135751834) has the molecular formula C21H20ClN4OS+ and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID135751834
Molecular FormulaC21H20ClN4OS+
Molecular Weight411.94 g/mol
Exact Mass411.10
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)nc2cc(Cl)ccc12
InChIInChI=1S/C21H19ClN4OS/c22-13-8-9-14-16(11-13)23-19(25-20(14)27)12-26-10-4-3-6-17(26)21-24-15-5-1-2-7-18(15)28-21/h1-2,5,7-9,11,17H,3-4,6,10,12H2,(H,23,25,27)/p+1/t17-/m1/s1
InChIKeyYMMNNCGYLMWISD-QGZVFWFLSA-O
XLogP3.50
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135788182
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135754002
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one (CID 135751834) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one is O=c1[nH]c(C[NH+]2CCCC[C@@H]2c2nc3ccccc3s2)nc2cc(Cl)ccc12.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is YMMNNCGYLMWISD-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H19ClN4OS/c22-13-8-9-14-16(11-13)23-19(25-20(14)27)12-26-10-4-3-6-17(26)21-24-15-5-1-2-7-18(15)28-21/h1-2,5,7-9,11,17H,3-4,6,10,12H2,(H,23,25,27)/p+1/t17-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 411.94 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135751834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).