ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate

C26H29ClN4O5S — CID 18648528

IUPACethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate
SMILESCCOC(=O)NN(C=S)c1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H29ClN4O5S/c1-2-33-25(32)29-31(19-37)22-7-9-23(10-8-22)34-15-24-16-35-26(36-24,17-30-14-13-28-18-30)12-11-20-3-5-21(27)6-4-20/h3-10,13-14,18-19,24H,2,11-12,15-17H2,1H3,(H,29,32)/t24-,26+/m1/s1
InChIKeyIEGPLMGJSYWXCY-RSXGOPAZSA-N
MW545.06 g/mol
LogP4.78
Rot. Bonds12

About ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate

ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate (PubChem CID 18648528) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate
PubChem CID18648528
Molecular FormulaC26H29ClN4O5S
Molecular Weight545.06 g/mol
Exact Mass544.15
IUPAC Nameethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate
SMILESCCOC(=O)NN(C=S)c1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C26H29ClN4O5S/c1-2-33-25(32)29-31(19-37)22-7-9-23(10-8-22)34-15-24-16-35-26(36-24,17-30-14-13-28-18-30)12-11-20-3-5-21(27)6-4-20/h3-10,13-14,18-19,24H,2,11-12,15-17H2,1H3,(H,29,32)/t24-,26+/m1/s1
InChIKeyIEGPLMGJSYWXCY-RSXGOPAZSA-N
XLogP4.78
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66679073
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
CID 66678455
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride
CID 18648510
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate?
The IUPAC name of ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate (CID 18648528) is ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate.
What is the SMILES notation for ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate?
The canonical SMILES for ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate is CCOC(=O)NN(C=S)c1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate?
The InChIKey is IEGPLMGJSYWXCY-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-2-33-25(32)29-31(19-37)22-7-9-23(10-8-22)34-15-24-16-35-26(36-24,17-30-14-13-28-18-30)12-11-20-3-5-21(27)6-4-20/h3-10,13-14,18-19,24H,2,11-12,15-17H2,1H3,(H,29,32)/t24-,26+/m1/s1.
What are the key properties of ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate?
ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate has a molecular weight of 545.06 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methanethioylanilino]carbamate is sourced from PubChem (CID 18648528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).