4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C24H33N3O2S — CID 78295303

IUPAC4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3NC2=S)CC1
InChIInChI=1S/C24H33N3O2S/c28-22(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-27-23(29)20-8-4-5-9-21(20)26-24(27)30/h1-3,6-7,18-21H,4-5,8-16H2,(H,25,28)(H,26,30)
InChIKeyGOQXXGDVVVCFCS-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.43
Rot. Bonds6

About 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 78295303) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID78295303
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3NC2=S)CC1
InChIInChI=1S/C24H33N3O2S/c28-22(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-27-23(29)20-8-4-5-9-21(20)26-24(27)30/h1-3,6-7,18-21H,4-5,8-16H2,(H,25,28)(H,26,30)
InChIKeyGOQXXGDVVVCFCS-UHFFFAOYSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
4-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73216260
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
N-(2-phenylethyl)thiane-3-carboxamide
CID 110852294
4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
CID 78356631
4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 59396553
N-[2-(4-hydroxyphenyl)ethyl]cyclooctanecarboxamide
CID 65023099
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79526416
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 78295303) is 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is O=C(NCCc1ccccc1)C1CCC(CN2C(=O)C3CCCCC3NC2=S)CC1.
What is the InChIKey of 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is GOQXXGDVVVCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c28-22(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-27-23(29)20-8-4-5-9-21(20)26-24(27)30/h1-3,6-7,18-21H,4-5,8-16H2,(H,25,28)(H,26,30).
What are the key properties of 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78295303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).