N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide

C29H30F3N3O2S — CID 98598860

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30F3N3O2S/c1-17(28-13-18-9-19(14-28)11-20(10-18)15-28)33-25(36)16-38-27-34-24-8-3-2-7-23(24)26(37)35(27)22-6-4-5-21(12-22)29(30,31)32/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,33,36)/t17-,18?,19?,20?,28?/m1/s1
InChIKeySFRVYAJVTVOUJM-LREROPASSA-N
MW541.64 g/mol
LogP6.22
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 98598860) has the molecular formula C29H30F3N3O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID98598860
Molecular FormulaC29H30F3N3O2S
Molecular Weight541.64 g/mol
Exact Mass541.20
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H30F3N3O2S/c1-17(28-13-18-9-19(14-28)11-20(10-18)15-28)33-25(36)16-38-27-34-24-8-3-2-7-23(24)26(37)35(27)22-6-4-5-21(12-22)29(30,31)32/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,33,36)/t17-,18?,19?,20?,28?/m1/s1
InChIKeySFRVYAJVTVOUJM-LREROPASSA-N
XLogP6.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5219561
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-cyclohexyl-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 42735167
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2392047
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide (CID 98598860) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide is C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is SFRVYAJVTVOUJM-LREROPASSA-N. The full InChI is InChI=1S/C29H30F3N3O2S/c1-17(28-13-18-9-19(14-28)11-20(10-18)15-28)33-25(36)16-38-27-34-24-8-3-2-7-23(24)26(37)35(27)22-6-4-5-21(12-22)29(30,31)32/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,33,36)/t17-,18?,19?,20?,28?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 541.64 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).