[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C29H22F2N4O2S — CID 134545364

IUPAC[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESC#Cc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C29H22F2N4O2S/c1-2-19-18-21(11-12-24(19)33-38-25-10-3-6-20-7-5-13-32-27(20)25)28(36)34-14-16-35(17-15-34)29(37)26-22(30)8-4-9-23(26)31/h1,3-13,18,33H,14-17H2
InChIKeyQROQLSQPXSISNI-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.21
Rot. Bonds5

About [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 134545364) has the molecular formula C29H22F2N4O2S and a molecular weight of 528.58 g/mol. Its IUPAC name is [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID134545364
Molecular FormulaC29H22F2N4O2S
Molecular Weight528.58 g/mol
Exact Mass528.14
IUPAC Name[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESC#Cc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C29H22F2N4O2S/c1-2-19-18-21(11-12-24(19)33-38-25-10-3-6-20-7-5-13-32-27(20)25)28(36)34-14-16-35(17-15-34)29(37)26-22(30)8-4-9-23(26)31/h1,3-13,18,33H,14-17H2
InChIKeyQROQLSQPXSISNI-UHFFFAOYSA-N
XLogP5.21
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone
CID 146582506

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 134545364) is [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is C#Cc1cc(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)ccc1NSc1cccc2cccnc12.
What is the InChIKey of [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is QROQLSQPXSISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O2S/c1-2-19-18-21(11-12-24(19)33-38-25-10-3-6-20-7-5-13-32-27(20)25)28(36)34-14-16-35(17-15-34)29(37)26-22(30)8-4-9-23(26)31/h1,3-13,18,33H,14-17H2.
What are the key properties of [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 528.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 134545364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).