(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid

C18H25N3O5S — CID 171711614

IUPAC(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid
SMILESCN(C)[C@]1(c2ccccc2)CCN(c2nccs2)C[C@H]1O.O=CO.O=CO
InChIInChI=1S/C16H21N3OS.2CH2O2/c1-18(2)16(13-6-4-3-5-7-13)8-10-19(12-14(16)20)15-17-9-11-21-15;2*2-1-3/h3-7,9,11,14,20H,8,10,12H2,1-2H3;2*1H,(H,2,3)/t14-,16+;;/m1../s1
InChIKeyQDDMOLBKSCJODH-WUTOMRCLSA-N
MW395.48 g/mol
LogP1.57
Rot. Bonds3

About (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid

(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid (PubChem CID 171711614) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid.

Molecular Properties

Compound Name(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid
PubChem CID171711614
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid
SMILESCN(C)[C@]1(c2ccccc2)CCN(c2nccs2)C[C@H]1O.O=CO.O=CO
InChIInChI=1S/C16H21N3OS.2CH2O2/c1-18(2)16(13-6-4-3-5-7-13)8-10-19(12-14(16)20)15-17-9-11-21-15;2*2-1-3/h3-7,9,11,14,20H,8,10,12H2,1-2H3;2*1H,(H,2,3)/t14-,16+;;/m1../s1
InChIKeyQDDMOLBKSCJODH-WUTOMRCLSA-N
XLogP1.57
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-3-hydroxy-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 171915306
(1-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34004993
(3S,4R)-4-(dimethylamino)-4-phenyl-1-(2-pyrazol-1-ylethyl)piperidin-3-ol
CID 171911184
N,N-dimethyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 130709244
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11587661
(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094565
N-methylformamide;1-(1,3-thiazol-2-yl)piperidin-4-ol
CID 22243051
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
CID 171707885
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
1-methyl-3-(4-phenylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 20782294
2-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole
CID 97137344

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid?
The IUPAC name of (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid (CID 171711614) is (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid.
What is the SMILES notation for (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid?
The canonical SMILES for (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid is CN(C)[C@]1(c2ccccc2)CCN(c2nccs2)C[C@H]1O.O=CO.O=CO.
What is the InChIKey of (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid?
The InChIKey is QDDMOLBKSCJODH-WUTOMRCLSA-N. The full InChI is InChI=1S/C16H21N3OS.2CH2O2/c1-18(2)16(13-6-4-3-5-7-13)8-10-19(12-14(16)20)15-17-9-11-21-15;2*2-1-3/h3-7,9,11,14,20H,8,10,12H2,1-2H3;2*1H,(H,2,3)/t14-,16+;;/m1../s1.
What are the key properties of (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid?
(3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid has a molecular weight of 395.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(dimethylamino)-4-phenyl-1-(1,3-thiazol-2-yl)piperidin-3-ol;formic acid is sourced from PubChem (CID 171711614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).