N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C26H32N4O4S — CID 12004463

IUPACN-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCOc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
InChIInChI=1S/C26H32N4O4S/c1-33-21-7-5-6-19(16-21)18-27-24(31)8-3-2-4-11-30-25(32)22-17-20(29-12-14-34-15-13-29)9-10-23(22)28-26(30)35/h5-7,9-10,16-17H,2-4,8,11-15,18H2,1H3,(H,27,31)(H,28,35)
InChIKeyWLXMPMPLITYMDD-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.78
Rot. Bonds10

About N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 12004463) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID12004463
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCOc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
InChIInChI=1S/C26H32N4O4S/c1-33-21-7-5-6-19(16-21)18-27-24(31)8-3-2-4-11-30-25(32)22-17-20(29-12-14-34-15-13-29)9-10-23(22)28-26(30)35/h5-7,9-10,16-17H,2-4,8,11-15,18H2,1H3,(H,27,31)(H,28,35)
InChIKeyWLXMPMPLITYMDD-UHFFFAOYSA-N
XLogP3.78
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 4099135
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27887414
3-[2-(4-ethylpiperazin-1-yl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 3690862
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
3-[3-(N-ethyl-3-methylanilino)propyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4099133
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545
3-[(4-methylphenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-1H-quinazolin-4-one
CID 4094660
N-[(4-chlorophenyl)methyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 46257878
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
3-butyl-6-morpholin-4-yl-1H-quinazoline-2,4-dione
CID 6426241

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 12004463) is N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is COc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is WLXMPMPLITYMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-33-21-7-5-6-19(16-21)18-27-24(31)8-3-2-4-11-30-25(32)22-17-20(29-12-14-34-15-13-29)9-10-23(22)28-26(30)35/h5-7,9-10,16-17H,2-4,8,11-15,18H2,1H3,(H,27,31)(H,28,35).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 496.63 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 12004463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).