N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide

C24H29N3O2S — CID 100943642

IUPACN-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccc(N=C=S)cc2)C[C@H]1C
InChIInChI=1S/C24H29N3O2S/c1-3-24(29)27(21-7-5-4-6-8-21)22-13-14-26(15-18(22)2)16-23(28)19-9-11-20(12-10-19)25-17-30/h4-12,18,22-23,28H,3,13-16H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyIQWHTEQYTLGEAC-YFXJRYMSSA-N
MW423.58 g/mol
LogP4.61
Rot. Bonds7

About N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide

N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide (PubChem CID 100943642) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
PubChem CID100943642
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccc(N=C=S)cc2)C[C@H]1C
InChIInChI=1S/C24H29N3O2S/c1-3-24(29)27(21-7-5-4-6-8-21)22-13-14-26(15-18(22)2)16-23(28)19-9-11-20(12-10-19)25-17-30/h4-12,18,22-23,28H,3,13-16H2,1-2H3/t18-,22+,23-/m1/s1
InChIKeyIQWHTEQYTLGEAC-YFXJRYMSSA-N
XLogP4.61
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide (CID 100943642) is N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccc(N=C=S)cc2)C[C@H]1C.
What is the InChIKey of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide?
The InChIKey is IQWHTEQYTLGEAC-YFXJRYMSSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-3-24(29)27(21-7-5-4-6-8-21)22-13-14-26(15-18(22)2)16-23(28)19-9-11-20(12-10-19)25-17-30/h4-12,18,22-23,28H,3,13-16H2,1-2H3/t18-,22+,23-/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide?
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide has a molecular weight of 423.58 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-(4-isothiocyanatophenyl)ethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 100943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).