1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

C23H26Cl2N2O3S — CID 44565444

IUPAC1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCOc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIInChI=1S/C23H25ClN2O3S.ClH/c1-27-20-6-8-22(9-7-20)30-15-21-14-28-23(29-21,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,21H,10-11,14-16H2,1H3;1H/t21-,23+;/m0./s1
InChIKeyLAPKZIRYBQAQOH-ITOBZAKTSA-N
MW481.45 g/mol
LogP5.50
Rot. Bonds9

About 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 44565444) has the molecular formula C23H26Cl2N2O3S and a molecular weight of 481.45 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID44565444
Molecular FormulaC23H26Cl2N2O3S
Molecular Weight481.45 g/mol
Exact Mass480.10
IUPAC Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCOc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIInChI=1S/C23H25ClN2O3S.ClH/c1-27-20-6-8-22(9-7-20)30-15-21-14-28-23(29-21,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,21H,10-11,14-16H2,1H3;1H/t21-,23+;/m0./s1
InChIKeyLAPKZIRYBQAQOH-ITOBZAKTSA-N
XLogP5.50
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Imidazole-dioxolane, 9
CID 25143073
Imidazole-dioxolane, 11
CID 44410531
Imidazole-dioxolane, 23
CID 44565516
Imidazole-dioxolane, 25
CID 44565520
Imidazole-dioxolane, 29
CID 44565545
Imidazole-dioxolane, 26
CID 13104852
Imidazole-dioxolane, 12
CID 13104875
Imidazole-dioxolane, 3
CID 25142936
Imidazole-dioxolane, 13
CID 25143343
Imidazole-dioxolane, 21
CID 44410605
Imidazole-dioxolane, 27
CID 44565541
Imidazole-dioxolane, 28
CID 44565543

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 44565444) is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is COc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl.
What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is LAPKZIRYBQAQOH-ITOBZAKTSA-N. The full InChI is InChI=1S/C23H25ClN2O3S.ClH/c1-27-20-6-8-22(9-7-20)30-15-21-14-28-23(29-21,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,21H,10-11,14-16H2,1H3;1H/t21-,23+;/m0./s1.
What are the key properties of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 481.45 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 44565444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).