N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide

C27H25ClN4O3S — CID 78342119

IUPACN-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C27H25ClN4O3S/c28-21-3-1-2-19(14-21)16-29-25(33)20-6-4-18(5-7-20)17-32-26(34)23-15-22(31-10-12-35-13-11-31)8-9-24(23)30-27(32)36/h1-9,14-15,23H,10-13,16-17H2,(H,29,33)
InChIKeyRPOFVVYOXQLSLV-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.74
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide

N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide (PubChem CID 78342119) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
PubChem CID78342119
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1
InChIInChI=1S/C27H25ClN4O3S/c28-21-3-1-2-19(14-21)16-29-25(33)20-6-4-18(5-7-20)17-32-26(34)23-15-22(31-10-12-35-13-11-31)8-9-24(23)30-27(32)36/h1-9,14-15,23H,10-13,16-17H2,(H,29,33)
InChIKeyRPOFVVYOXQLSLV-UHFFFAOYSA-N
XLogP3.74
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78342113
4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoic acid
CID 75189613
3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341957
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
CID 78316915
N-[(3-chlorophenyl)methyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 9401810
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
CID 73217734
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871
(3R)-N-[(3-chlorophenyl)methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 92889627
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138015942
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide (CID 78342119) is N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide is O=C(NCc1cccc(Cl)c1)c1ccc(CN2C(=O)C3C=C(N4CCOCC4)C=CC3=NC2=S)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide?
The InChIKey is RPOFVVYOXQLSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c28-21-3-1-2-19(14-21)16-29-25(33)20-6-4-18(5-7-20)17-32-26(34)23-15-22(31-10-12-35-13-11-31)8-9-24(23)30-27(32)36/h1-9,14-15,23H,10-13,16-17H2,(H,29,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide?
N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide has a molecular weight of 521.04 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 78342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).