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

C26H31N3O2S — CID 15996888

IUPAC4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C26H31N3O2S/c1-18(11-12-19-7-3-2-4-8-19)27-24(30)21-15-13-20(14-16-21)17-29-25(31)22-9-5-6-10-23(22)28-26(29)32/h2-10,18,20-21H,11-17H2,1H3,(H,27,30)(H,28,32)
InChIKeyYQIISFFBIQTPSV-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.00
Rot. Bonds7

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

4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide (PubChem CID 15996888) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
PubChem CID15996888
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C26H31N3O2S/c1-18(11-12-19-7-3-2-4-8-19)27-24(30)21-15-13-20(14-16-21)17-29-25(31)22-9-5-6-10-23(22)28-26(29)32/h2-10,18,20-21H,11-17H2,1H3,(H,27,30)(H,28,32)
InChIKeyYQIISFFBIQTPSV-UHFFFAOYSA-N
XLogP5.00
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 3266876
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
CID 171138518
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51393472
N-(4-acetamidophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4907682
N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18274672
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
CID 158566763
methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
CID 39354221
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide (CID 15996888) is 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide?
The InChIKey is YQIISFFBIQTPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-18(11-12-19-7-3-2-4-8-19)27-24(30)21-15-13-20(14-16-21)17-29-25(31)22-9-5-6-10-23(22)28-26(29)32/h2-10,18,20-21H,11-17H2,1H3,(H,27,30)(H,28,32).
What are the key properties of 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide?
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).