N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

C23H26ClN3O3S — CID 67013111

IUPACN-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCCSc1ccc(Cl)cc1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C23H26ClN3O3S/c1-16(28)20(27-23(29)21-14-25-15-26-21)11-6-17-4-2-3-5-22(17)30-12-13-31-19-9-7-18(24)8-10-19/h2-5,7-10,14-16,20,28H,6,11-13H2,1H3,(H,25,26)(H,27,29)/t16-,20+/m0/s1
InChIKeyOKLWBLBQVRIKRG-OXJNMPFZSA-N
MW460.00 g/mol
LogP4.35
Rot. Bonds11

About N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 67013111) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID67013111
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC NameN-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCCSc1ccc(Cl)cc1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C23H26ClN3O3S/c1-16(28)20(27-23(29)21-14-25-15-26-21)11-6-17-4-2-3-5-22(17)30-12-13-31-19-9-7-18(24)8-10-19/h2-5,7-10,14-16,20,28H,6,11-13H2,1H3,(H,25,26)(H,27,29)/t16-,20+/m0/s1
InChIKeyOKLWBLBQVRIKRG-OXJNMPFZSA-N
XLogP4.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 67013111) is N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](O)[C@@H](CCc1ccccc1OCCSc1ccc(Cl)cc1)NC(=O)c1cnc[nH]1.
What is the InChIKey of N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is OKLWBLBQVRIKRG-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-16(28)20(27-23(29)21-14-25-15-26-21)11-6-17-4-2-3-5-22(17)30-12-13-31-19-9-7-18(24)8-10-19/h2-5,7-10,14-16,20,28H,6,11-13H2,1H3,(H,25,26)(H,27,29)/t16-,20+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 67013111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).