(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

C19H21N3O2S — CID 50959036

IUPAC(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3cccc4nsnc34)C[C@H]2O)c1
InChIInChI=1S/C19H21N3O2S/c1-24-15-6-2-4-13(10-15)16-8-9-22(12-18(16)23)11-14-5-3-7-17-19(14)21-25-20-17/h2-7,10,16,18,23H,8-9,11-12H2,1H3/t16-,18+/m0/s1
InChIKeyPRDZHTVNPPISJA-FUHWJXTLSA-N
MW355.46 g/mol
LogP3.05
Rot. Bonds4

About (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol

(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol (PubChem CID 50959036) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
PubChem CID50959036
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3cccc4nsnc34)C[C@H]2O)c1
InChIInChI=1S/C19H21N3O2S/c1-24-15-6-2-4-13(10-15)16-8-9-22(12-18(16)23)11-14-5-3-7-17-19(14)21-25-20-17/h2-7,10,16,18,23H,8-9,11-12H2,1H3/t16-,18+/m0/s1
InChIKeyPRDZHTVNPPISJA-FUHWJXTLSA-N
XLogP3.05
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol
CID 16189170
[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol
CID 16189875
(3S*,4S*)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol
CID 50984881
(3S*,4S*)-4-(3-methoxyphenyl)-1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
CID 50982132
(2,1,3-Benzoxadiazol-4-ylmethyl)ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amine
CID 45203077
1-(3-{[(2,1,3-Benzothiadiazol-5-ylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol
CID 45216270
[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol
CID 45180311
2-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol
CID 45202801
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol
CID 45213740
2-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol
CID 45221818
5-{[2-(3-Methoxybenzyl)-4-morpholinyl]methyl}-2,1,3-benzoxadiazole
CID 45232008
2-[4-(2,1,3-Benzothiadiazol-5-ylmethyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol
CID 45236479

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol (CID 50959036) is (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol is COc1cccc([C@@H]2CCN(Cc3cccc4nsnc34)C[C@H]2O)c1.
What is the InChIKey of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol?
The InChIKey is PRDZHTVNPPISJA-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-15-6-2-4-13(10-15)16-8-9-22(12-18(16)23)11-14-5-3-7-17-19(14)21-25-20-17/h2-7,10,16,18,23H,8-9,11-12H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol?
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol has a molecular weight of 355.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 50959036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).