N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C23H26N4O3S — CID 24551831

IUPACN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3S/c1-25(16-17-6-8-18(9-7-17)26-12-14-30-15-13-26)21(28)10-11-27-22(29)19-4-2-3-5-20(19)24-23(27)31/h2-9H,10-16H2,1H3,(H,24,31)
InChIKeyNKDZSDKPCOYKEY-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.94
Rot. Bonds6

About N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 24551831) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID24551831
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H26N4O3S/c1-25(16-17-6-8-18(9-7-17)26-12-14-30-15-13-26)21(28)10-11-27-22(29)19-4-2-3-5-20(19)24-23(27)31/h2-9H,10-16H2,1H3,(H,24,31)
InChIKeyNKDZSDKPCOYKEY-UHFFFAOYSA-N
XLogP2.94
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27823112
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 26973103
3-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24552041
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-naphthalen-1-yloxybutanamide
CID 55713133
3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 3690862
3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4094660
N-[2-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 55789328
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 26972821
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036565
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427153

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 24551831) is N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is NKDZSDKPCOYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-25(16-17-6-8-18(9-7-17)26-12-14-30-15-13-26)21(28)10-11-27-22(29)19-4-2-3-5-20(19)24-23(27)31/h2-9H,10-16H2,1H3,(H,24,31).
What are the key properties of N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 438.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 24551831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).