N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

C21H22N4O3S — CID 3380109

IUPACN-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O3S/c26-19(22-9-10-24-11-13-28-14-12-24)15-5-7-16(8-6-15)25-20(27)17-3-1-2-4-18(17)23-21(25)29/h1-8H,9-14H2,(H,22,26)(H,23,29)
InChIKeyIAILSFHBXZKXOE-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.11
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide

N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (PubChem CID 3380109) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
PubChem CID3380109
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O3S/c26-19(22-9-10-24-11-13-28-14-12-24)15-5-7-16(8-6-15)25-20(27)17-3-1-2-4-18(17)23-21(25)29/h1-8H,9-14H2,(H,22,26)(H,23,29)
InChIKeyIAILSFHBXZKXOE-UHFFFAOYSA-N
XLogP2.11
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-(2-morpholin-4-ylethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 22109781
N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
N-butan-2-yl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4098321
N-(2-morpholin-4-ylethyl)-6-oxo-5H-phenanthridine-3-carboxamide
CID 10132635
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3242678
N-(2-morpholin-4-ylethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474561
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
4-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 95373671
N-(3-morpholin-4-ylpropyl)-6-oxo-5H-phenanthridine-3-carboxamide
CID 67424998
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 24641089

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide (CID 3380109) is N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is O=C(NCCN1CCOCC1)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
The InChIKey is IAILSFHBXZKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-19(22-9-10-24-11-13-28-14-12-24)15-5-7-16(8-6-15)25-20(27)17-3-1-2-4-18(17)23-21(25)29/h1-8H,9-14H2,(H,22,26)(H,23,29).
What are the key properties of N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide?
N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide has a molecular weight of 410.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide is sourced from PubChem (CID 3380109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).