2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

C21H26FN5O2S — CID 30543453

IUPAC2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26FN5O2S/c22-16-4-6-17(7-5-16)27-18(14-23-21(27)30)20(29)26-12-10-24(11-13-26)15-19(28)25-8-2-1-3-9-25/h4-7,14H,1-3,8-13,15H2,(H,23,30)
InChIKeyLOJQLVWJGHOIOM-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 30543453) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID30543453
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)CC1)N1CCCCC1
InChIInChI=1S/C21H26FN5O2S/c22-16-4-6-17(7-5-16)27-18(14-23-21(27)30)20(29)26-12-10-24(11-13-26)15-19(28)25-8-2-1-3-9-25/h4-7,14H,1-3,8-13,15H2,(H,23,30)
InChIKeyLOJQLVWJGHOIOM-UHFFFAOYSA-N
XLogP2.44
TPSA64.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.44
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

2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
CID 35610778
1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 55466088
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 167772223
2-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543175
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
2-[4-(4-fluorophenyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 16674603
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 17401487
2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 30543453) is 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(C(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is LOJQLVWJGHOIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c22-16-4-6-17(7-5-16)27-18(14-23-21(27)30)20(29)26-12-10-24(11-13-26)15-19(28)25-8-2-1-3-9-25/h4-7,14H,1-3,8-13,15H2,(H,23,30).
What are the key properties of 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 431.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 30543453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).