N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

C26H30FN5O4S — CID 46369846

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H30FN5O4S/c27-19-5-1-2-6-21(19)31-13-11-30(12-14-31)9-4-8-28-24(33)7-3-10-32-25(34)18-15-22-23(36-17-35-22)16-20(18)29-26(32)37/h1-2,5-6,15-16H,3-4,7-14,17H2,(H,28,33)(H,29,37)
InChIKeyQJTOOLAMYJGTAS-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.04
Rot. Bonds9

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (PubChem CID 46369846) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
PubChem CID46369846
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H30FN5O4S/c27-19-5-1-2-6-21(19)31-13-11-30(12-14-31)9-4-8-28-24(33)7-3-10-32-25(34)18-15-22-23(36-17-35-22)16-20(18)29-26(32)37/h1-2,5-6,15-16H,3-4,7-14,17H2,(H,28,33)(H,29,37)
InChIKeyQJTOOLAMYJGTAS-UHFFFAOYSA-N
XLogP3.04
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide (CID 46369846) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
The InChIKey is QJTOOLAMYJGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c27-19-5-1-2-6-21(19)31-13-11-30(12-14-31)9-4-8-28-24(33)7-3-10-32-25(34)18-15-22-23(36-17-35-22)16-20(18)29-26(32)37/h1-2,5-6,15-16H,3-4,7-14,17H2,(H,28,33)(H,29,37).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide has a molecular weight of 527.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide is sourced from PubChem (CID 46369846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).