N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide

C26H31N5O4S — CID 45107037

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-2-29-10-12-30(13-11-29)9-3-8-27-24(32)19-6-4-18(5-7-19)16-31-25(33)20-14-22-23(35-17-34-22)15-21(20)28-26(31)36/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,32)(H,28,36)
InChIKeyHCWFAJNQNQKURK-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.59
Rot. Bonds8

About N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide (PubChem CID 45107037) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
PubChem CID45107037
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
SMILESCCN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-2-29-10-12-30(13-11-29)9-3-8-27-24(32)19-6-4-18(5-7-19)16-31-25(33)20-14-22-23(35-17-34-22)15-21(20)28-26(31)36/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,32)(H,28,36)
InChIKeyHCWFAJNQNQKURK-UHFFFAOYSA-N
XLogP2.59
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.59
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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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 6616320
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
methyl 3-[[4-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6616146
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
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
methyl 4-oxo-3-[[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27371288
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide (CID 45107037) is N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide is CCN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
The InChIKey is HCWFAJNQNQKURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-2-29-10-12-30(13-11-29)9-3-8-27-24(32)19-6-4-18(5-7-19)16-31-25(33)20-14-22-23(35-17-34-22)15-21(20)28-26(31)36/h4-7,14-15H,2-3,8-13,16-17H2,1H3,(H,27,32)(H,28,36).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide has a molecular weight of 509.63 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide is sourced from PubChem (CID 45107037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).