[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol

C19H21N3OS — CID 97152240

IUPAC[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
SMILESOCc1ccc(C[C@@H]2CCN(Cc3ccc4nsnc4c3)C2)cc1
InChIInChI=1S/C19H21N3OS/c23-13-15-3-1-14(2-4-15)9-17-7-8-22(12-17)11-16-5-6-18-19(10-16)21-24-20-18/h1-6,10,17,23H,7-9,11-13H2/t17-/m0/s1
InChIKeyXRQUNRIDRKYKDG-KRWDZBQOSA-N
MW339.46 g/mol
LogP3.25
Rot. Bonds5

About [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol

[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol (PubChem CID 97152240) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
PubChem CID97152240
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
SMILESOCc1ccc(C[C@@H]2CCN(Cc3ccc4nsnc4c3)C2)cc1
InChIInChI=1S/C19H21N3OS/c23-13-15-3-1-14(2-4-15)9-17-7-8-22(12-17)11-16-5-6-18-19(10-16)21-24-20-18/h1-6,10,17,23H,7-9,11-13H2/t17-/m0/s1
InChIKeyXRQUNRIDRKYKDG-KRWDZBQOSA-N
XLogP3.25
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol with MolForge

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Related Compounds

[4-[[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97118512
[4-[[1-[(6-ethoxyquinolin-2-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72895024
4-[[1-(1,2,5-thiadiazol-3-ylmethyl)pyrrolidin-3-yl]methyl]phenol
CID 167750898
3-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 26393375
[4-[[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97143774
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
[4-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]phenyl]methanol
CID 86283431
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 95188636
[4-[[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72926146
N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45232644
[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 133128977

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol (CID 97152240) is [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol is OCc1ccc(C[C@@H]2CCN(Cc3ccc4nsnc4c3)C2)cc1.
What is the InChIKey of [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol?
The InChIKey is XRQUNRIDRKYKDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-13-15-3-1-14(2-4-15)9-17-7-8-22(12-17)11-16-5-6-18-19(10-16)21-24-20-18/h1-6,10,17,23H,7-9,11-13H2/t17-/m0/s1.
What are the key properties of [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol?
[4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol has a molecular weight of 339.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]methanol is sourced from PubChem (CID 97152240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).