(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol

C19H20N2OS — CID 162626593

IUPAC(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc3ncsc23)CC[C@H]1c1ccccc1
InChIInChI=1S/C19H20N2OS/c22-18-12-21(10-9-16(18)14-5-2-1-3-6-14)11-15-7-4-8-17-19(15)23-13-20-17/h1-8,13,16,18,22H,9-12H2/t16-,18+/m0/s1
InChIKeyIMEJBOYFTPEYFU-FUHWJXTLSA-N
MW324.45 g/mol
LogP3.65
Rot. Bonds3

About (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol

(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol (PubChem CID 162626593) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol
PubChem CID162626593
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccc3ncsc23)CC[C@H]1c1ccccc1
InChIInChI=1S/C19H20N2OS/c22-18-12-21(10-9-16(18)14-5-2-1-3-6-14)11-15-7-4-8-17-19(15)23-13-20-17/h1-8,13,16,18,22H,9-12H2/t16-,18+/m0/s1
InChIKeyIMEJBOYFTPEYFU-FUHWJXTLSA-N
XLogP3.65
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
(3S,4R)-1-[(5-chloro-2-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 162634174
(3S,4R)-4-phenyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
CID 162625989
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 50959036
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
(3S,4S)-1-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 163309012
(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
CID 50984812
(3S,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(3S,4S)-4-phenyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol
CID 171915585
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol?
The IUPAC name of (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol (CID 162626593) is (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol is O[C@@H]1CN(Cc2cccc3ncsc23)CC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol?
The InChIKey is IMEJBOYFTPEYFU-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H20N2OS/c22-18-12-21(10-9-16(18)14-5-2-1-3-6-14)11-15-7-4-8-17-19(15)23-13-20-17/h1-8,13,16,18,22H,9-12H2/t16-,18+/m0/s1.
What are the key properties of (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol?
(3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol has a molecular weight of 324.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-benzothiazol-7-ylmethyl)-4-phenylpiperidin-3-ol is sourced from PubChem (CID 162626593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).