[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C21H21ClN4OS — CID 37200842

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4OS/c22-17-6-4-5-16(13-17)15-24-9-11-25(12-10-24)20(27)19-14-23-21(28)26(19)18-7-2-1-3-8-18/h1-8,13-14H,9-12,15H2,(H,23,28)
InChIKeyCFRXFCJZTHEDTB-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.15
Rot. Bonds4

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 37200842) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID37200842
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4OS/c22-17-6-4-5-16(13-17)15-24-9-11-25(12-10-24)20(27)19-14-23-21(28)26(19)18-7-2-1-3-8-18/h1-8,13-14H,9-12,15H2,(H,23,28)
InChIKeyCFRXFCJZTHEDTB-UHFFFAOYSA-N
XLogP4.15
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543608
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 97033158
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24610333
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
2-(1H-indol-3-yl)-1-[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-yl]ethanone
CID 55860738
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 19514902
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 37200842) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is CFRXFCJZTHEDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c22-17-6-4-5-16(13-17)15-24-9-11-25(12-10-24)20(27)19-14-23-21(28)26(19)18-7-2-1-3-8-18/h1-8,13-14H,9-12,15H2,(H,23,28).
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 412.95 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 37200842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).