N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide

C24H27N3O3S — CID 3266876

IUPACN-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C24H27N3O3S/c1-30-21-9-5-2-6-18(21)14-25-22(28)17-12-10-16(11-13-17)15-27-23(29)19-7-3-4-8-20(19)26-24(27)31/h2-9,16-17H,10-15H2,1H3,(H,25,28)(H,26,31)
InChIKeyZATHPCFEGWGHPH-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.19
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide

N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 3266876) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID3266876
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C24H27N3O3S/c1-30-21-9-5-2-6-18(21)14-25-22(28)17-12-10-16(11-13-17)15-27-23(29)19-7-3-4-8-20(19)26-24(27)31/h2-9,16-17H,10-15H2,1H3,(H,25,28)(H,26,31)
InChIKeyZATHPCFEGWGHPH-UHFFFAOYSA-N
XLogP4.19
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
CID 15996888
methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
CID 39354221
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
1-N-[(2-methoxyphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148544
N-(4-acetamidophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4907682
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3435276
N-[(2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774752

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide (CID 3266876) is N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide is COc1ccccc1CNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is ZATHPCFEGWGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-30-21-9-5-2-6-18(21)14-25-22(28)17-12-10-16(11-13-17)15-27-23(29)19-7-3-4-8-20(19)26-24(27)31/h2-9,16-17H,10-15H2,1H3,(H,25,28)(H,26,31).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 3266876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).