4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride

C22H26Cl3N3O2S — CID 6918262

IUPAC4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C22H24ClN3O2S.2ClH/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21;;/h1-8,11-12,16,20H,9-10,13-15,24H2;2*1H/t20-,22-;;/m0../s1
InChIKeyUTHWWPSFKXCLMU-HWELVIDPSA-N
MW502.90 g/mol
LogP5.50
Rot. Bonds8

About 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride

4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride (PubChem CID 6918262) has the molecular formula C22H26Cl3N3O2S and a molecular weight of 502.90 g/mol. Its IUPAC name is 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
PubChem CID6918262
Molecular FormulaC22H26Cl3N3O2S
Molecular Weight502.90 g/mol
Exact Mass501.08
IUPAC Name4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C22H24ClN3O2S.2ClH/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21;;/h1-8,11-12,16,20H,9-10,13-15,24H2;2*1H/t20-,22-;;/m0../s1
InChIKeyUTHWWPSFKXCLMU-HWELVIDPSA-N
XLogP5.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-((((2S,4S)-2-(2-(4-Chlorophenyl)ethyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl)thio)benzenamine
CID 60876
Tubulozole
CID 6917819
iso-Azalansta
CID 9867329
Imidazole-dioxolane, 17
CID 24875326
Imidazole-dioxolane, 16
CID 42636947
Imidazole-dioxolane, 6
CID 11384868
Imidazole-dioxolane, 12
CID 13104875
2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
CID 25141497
Imidazole-dioxolane, 3
CID 25142936
Imidazole-dioxolane, 31
CID 25143211
Imidazole-dioxolane, 10
CID 25143213
Imidazole-dioxolane, 13
CID 25143343

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride?
The IUPAC name of 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride (CID 6918262) is 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride?
The canonical SMILES for 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride?
The InChIKey is UTHWWPSFKXCLMU-HWELVIDPSA-N. The full InChI is InChI=1S/C22H24ClN3O2S.2ClH/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21;;/h1-8,11-12,16,20H,9-10,13-15,24H2;2*1H/t20-,22-;;/m0../s1.
What are the key properties of 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride?
4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride has a molecular weight of 502.90 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride is sourced from PubChem (CID 6918262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).