[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone

C22H23ClN4O2S — CID 112841278

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-29-20-7-4-18(23)14-17(20)15-25-10-12-26(13-11-25)21(28)16-2-5-19(6-3-16)27-9-8-24-22(27)30/h2-9,14H,10-13,15H2,1H3,(H,24,30)
InChIKeyYELVRVXNSFZLOR-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.15
Rot. Bonds5

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone (PubChem CID 112841278) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
PubChem CID112841278
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
InChIInChI=1S/C22H23ClN4O2S/c1-29-20-7-4-18(23)14-17(20)15-25-10-12-26(13-11-25)21(28)16-2-5-19(6-3-16)27-9-8-24-22(27)30/h2-9,14H,10-13,15H2,1H3,(H,24,30)
InChIKeyYELVRVXNSFZLOR-UHFFFAOYSA-N
XLogP4.15
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
CID 55761314
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 55774759
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 55588569
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
N-[3-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 55830115
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120632580
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 71984607
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone (CID 112841278) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone?
The InChIKey is YELVRVXNSFZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-29-20-7-4-18(23)14-17(20)15-25-10-12-26(13-11-25)21(28)16-2-5-19(6-3-16)27-9-8-24-22(27)30/h2-9,14H,10-13,15H2,1H3,(H,24,30).
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone has a molecular weight of 442.97 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone is sourced from PubChem (CID 112841278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).