2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H26F3N5O4S — CID 42735232

IUPAC2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H26F3N5O4S/c1-2-25(27(39)35-16-14-34(15-17-35)20-10-12-21(13-11-20)37(40)41)42-28-33-24-9-4-3-8-23(24)26(38)36(28)22-7-5-6-19(18-22)29(30,31)32/h3-13,18,25H,2,14-17H2,1H3
InChIKeyOAOGRAQYGLKYKF-UHFFFAOYSA-N
MW597.62 g/mol
LogP5.53
Rot. Bonds7

About 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 42735232) has the molecular formula C29H26F3N5O4S and a molecular weight of 597.62 g/mol. Its IUPAC name is 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID42735232
Molecular FormulaC29H26F3N5O4S
Molecular Weight597.62 g/mol
Exact Mass597.17
IUPAC Name2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C29H26F3N5O4S/c1-2-25(27(39)35-16-14-34(15-17-35)20-10-12-21(13-11-20)37(40)41)42-28-33-24-9-4-3-8-23(24)26(38)36(28)22-7-5-6-19(18-22)29(30,31)32/h3-13,18,25H,2,14-17H2,1H3
InChIKeyOAOGRAQYGLKYKF-UHFFFAOYSA-N
XLogP5.53
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
CID 42735233
3-ethyl-2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735158
3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
CID 42736372
ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126162
ethyl (2S)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126161
1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
CID 42736239
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 42977105
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 42735232) is 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is OAOGRAQYGLKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4S/c1-2-25(27(39)35-16-14-34(15-17-35)20-10-12-21(13-11-20)37(40)41)42-28-33-24-9-4-3-8-23(24)26(38)36(28)22-7-5-6-19(18-22)29(30,31)32/h3-13,18,25H,2,14-17H2,1H3.
What are the key properties of 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 597.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 42735232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).