N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide

C19H27ClN2O2S — CID 124738093

IUPACN-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide
SMILESC[C@@H](CNC(=O)C1CCN([C@@H]2CCSC2)CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2S/c1-14(24-18-4-2-16(20)3-5-18)12-21-19(23)15-6-9-22(10-7-15)17-8-11-25-13-17/h2-5,14-15,17H,6-13H2,1H3,(H,21,23)/t14-,17+/m0/s1
InChIKeyQMPYTDVTYIARRR-WMLDXEAASA-N
MW382.96 g/mol
LogP3.44
Rot. Bonds6

About N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide

N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide (PubChem CID 124738093) has the molecular formula C19H27ClN2O2S and a molecular weight of 382.96 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide
PubChem CID124738093
Molecular FormulaC19H27ClN2O2S
Molecular Weight382.96 g/mol
Exact Mass382.15
IUPAC NameN-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide
SMILESC[C@@H](CNC(=O)C1CCN([C@@H]2CCSC2)CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2S/c1-14(24-18-4-2-16(20)3-5-18)12-21-19(23)15-6-9-22(10-7-15)17-8-11-25-13-17/h2-5,14-15,17H,6-13H2,1H3,(H,21,23)/t14-,17+/m0/s1
InChIKeyQMPYTDVTYIARRR-WMLDXEAASA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 42693238
9-amino-N-[2-(4-chlorophenoxy)propyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991264
4-[2-(4-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672729
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
2-(2-chlorophenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681734
4-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 146078077
1-amino-N-[2-(4-chlorophenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119335598
2-amino-N-[2-(4-chlorophenoxy)propyl]acetamide;hydrochloride
CID 119335581
N'-(1-phenylethyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624154
(2S)-2-amino-N-[2-(4-chlorophenoxy)propyl]-3-methylbutanamide
CID 15239278
(7R)-N-[(2R)-2-(4-chlorophenoxy)propyl]-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
CID 97087225

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide (CID 124738093) is N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide is C[C@@H](CNC(=O)C1CCN([C@@H]2CCSC2)CC1)Oc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide?
The InChIKey is QMPYTDVTYIARRR-WMLDXEAASA-N. The full InChI is InChI=1S/C19H27ClN2O2S/c1-14(24-18-4-2-16(20)3-5-18)12-21-19(23)15-6-9-22(10-7-15)17-8-11-25-13-17/h2-5,14-15,17H,6-13H2,1H3,(H,21,23)/t14-,17+/m0/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide?
N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide has a molecular weight of 382.96 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-[(3R)-thiolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 124738093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).