4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C28H26FN5OS — CID 43902951

IUPAC4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccs2)Cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C28H26FN5OS/c29-20-8-10-22(11-9-20)33-12-14-34(15-13-33)28-31-23-17-19(25-7-4-16-36-25)18-24(35)26(23)27(32-28)30-21-5-2-1-3-6-21/h1-11,16,19H,12-15,17-18H2,(H,30,31,32)
InChIKeyANVIQGOBBBPRFF-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.66
Rot. Bonds5

About 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902951) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43902951
Molecular FormulaC28H26FN5OS
Molecular Weight499.62 g/mol
Exact Mass499.18
IUPAC Name4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(c2cccs2)Cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(Nc3ccccc3)c21
InChIInChI=1S/C28H26FN5OS/c29-20-8-10-22(11-9-20)33-12-14-34(15-13-33)28-31-23-17-19(25-7-4-16-36-25)18-24(35)26(23)27(32-28)30-21-5-2-1-3-6-21/h1-11,16,19H,12-15,17-18H2,(H,30,31,32)
InChIKeyANVIQGOBBBPRFF-UHFFFAOYSA-N
XLogP5.66
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-anilino-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902959
4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902948
(7S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 41285482
4-[(7S)-4-methyl-5-oxo-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 7601708
(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160218
(7R)-4-anilino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160215
2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902914
(7R)-4-anilino-2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160212
(7S)-4-(ethylamino)-2-(4-methylpiperazin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 29160156
4-anilino-2-(2,3-dihydroindol-1-yl)-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 43902973
4-(4-methoxyanilino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 30316343
4-anilino-2-(2,3-dihydroindol-1-yl)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43902934

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 43902951) is 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(c2cccs2)Cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(Nc3ccccc3)c21.
What is the InChIKey of 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is ANVIQGOBBBPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5OS/c29-20-8-10-22(11-9-20)33-12-14-34(15-13-33)28-31-23-17-19(25-7-4-16-36-25)18-24(35)26(23)27(32-28)30-21-5-2-1-3-6-21/h1-11,16,19H,12-15,17-18H2,(H,30,31,32).
What are the key properties of 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 499.62 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-[4-(4-fluorophenyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).