[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone

C26H22ClN5O2S — CID 129042634

IUPAC[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)c(Cl)c1)N1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C26H22ClN5O2S/c27-20-17-19(9-10-21(20)30-35-23-8-3-5-18-6-4-12-29-24(18)23)25(33)31-13-15-32(16-14-31)26(34)22-7-1-2-11-28-22/h1-12,17,30H,13-16H2
InChIKeyPIBDQDLZXMCOFX-UHFFFAOYSA-N
MW504.02 g/mol
LogP5.00
Rot. Bonds5

About [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone

[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 129042634) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
PubChem CID129042634
Molecular FormulaC26H22ClN5O2S
Molecular Weight504.02 g/mol
Exact Mass503.12
IUPAC Name[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)c(Cl)c1)N1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C26H22ClN5O2S/c27-20-17-19(9-10-21(20)30-35-23-8-3-5-18-6-4-12-29-24(18)23)25(33)31-13-15-32(16-14-31)26(34)22-7-1-2-11-28-22/h1-12,17,30H,13-16H2
InChIKeyPIBDQDLZXMCOFX-UHFFFAOYSA-N
XLogP5.00
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_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
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[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
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[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
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone (CID 129042634) is [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)c(Cl)c1)N1CCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is PIBDQDLZXMCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c27-20-17-19(9-10-21(20)30-35-23-8-3-5-18-6-4-12-29-24(18)23)25(33)31-13-15-32(16-14-31)26(34)22-7-1-2-11-28-22/h1-12,17,30H,13-16H2.
What are the key properties of [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone?
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 504.02 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 129042634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).