[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone

C26H30FN5OS — CID 3362033

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone
SMILESO=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5OS/c27-20-9-11-21(12-10-20)31-13-15-32(16-14-31)25(33)19-7-5-18(6-8-19)17-28-24-22-3-1-2-4-23(22)29-26(34)30-24/h1-4,9-12,18-19H,5-8,13-17H2,(H2,28,29,30,34)
InChIKeyXADUMUAXLUEDQH-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.00
Rot. Bonds5

About [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone (PubChem CID 3362033) has the molecular formula C26H30FN5OS and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone
PubChem CID3362033
Molecular FormulaC26H30FN5OS
Molecular Weight479.63 g/mol
Exact Mass479.22
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone
SMILESO=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30FN5OS/c27-20-9-11-21(12-10-20)31-13-15-32(16-14-31)25(33)19-7-5-18(6-8-19)17-28-24-22-3-1-2-4-23(22)29-26(34)30-24/h1-4,9-12,18-19H,5-8,13-17H2,(H2,28,29,30,34)
InChIKeyXADUMUAXLUEDQH-UHFFFAOYSA-N
XLogP5.00
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone (CID 3362033) is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone is O=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone?
The InChIKey is XADUMUAXLUEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c27-20-9-11-21(12-10-20)31-13-15-32(16-14-31)25(33)19-7-5-18(6-8-19)17-28-24-22-3-1-2-4-23(22)29-26(34)30-24/h1-4,9-12,18-19H,5-8,13-17H2,(H2,28,29,30,34).
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone has a molecular weight of 479.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]cyclohexyl]methanone is sourced from PubChem (CID 3362033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).