ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate

C27H32N4O4S — CID 3870720

IUPACethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N2CCC(c3nccn3Cc3cc(OC)cc(OC)c3)CC2)c1
InChIInChI=1S/C27H32N4O4S/c1-4-35-26(32)21-6-5-7-22(16-21)29-27(36)30-11-8-20(9-12-30)25-28-10-13-31(25)18-19-14-23(33-2)17-24(15-19)34-3/h5-7,10,13-17,20H,4,8-9,11-12,18H2,1-3H3,(H,29,36)
InChIKeyHCZQIJQLUCCGGO-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.70
Rot. Bonds8

About ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate

ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate (PubChem CID 3870720) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
PubChem CID3870720
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Nameethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N2CCC(c3nccn3Cc3cc(OC)cc(OC)c3)CC2)c1
InChIInChI=1S/C27H32N4O4S/c1-4-35-26(32)21-6-5-7-22(16-21)29-27(36)30-11-8-20(9-12-30)25-28-10-13-31(25)18-19-14-23(33-2)17-24(15-19)34-3/h5-7,10,13-17,20H,4,8-9,11-12,18H2,1-3H3,(H,29,36)
InChIKeyHCZQIJQLUCCGGO-UHFFFAOYSA-N
XLogP4.70
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3787464
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
ethyl 3-(1,3-thiazolidine-3-carbothioylamino)benzoate
CID 4669279
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
1-[3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 72932090
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
(3,4-dimethylphenyl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72892381
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate (CID 3870720) is ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate is CCOC(=O)c1cccc(NC(=S)N2CCC(c3nccn3Cc3cc(OC)cc(OC)c3)CC2)c1.
What is the InChIKey of ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate?
The InChIKey is HCZQIJQLUCCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-4-35-26(32)21-6-5-7-22(16-21)29-27(36)30-11-8-20(9-12-30)25-28-10-13-31(25)18-19-14-23(33-2)17-24(15-19)34-3/h5-7,10,13-17,20H,4,8-9,11-12,18H2,1-3H3,(H,29,36).
What are the key properties of ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate?
ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate has a molecular weight of 508.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 3870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).