[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C27H26ClN5O2S — CID 134545315

IUPAC[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H26ClN5O2S/c1-35-24-16-20(7-8-23(24)31-36-25-6-2-4-19-5-3-10-30-26(19)25)27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15,18H2,1H3
InChIKeyLTNQJSGYEMFYIX-UHFFFAOYSA-N
MW520.06 g/mol
LogP5.37
Rot. Bonds7

About [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 134545315) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID134545315
Molecular FormulaC27H26ClN5O2S
Molecular Weight520.06 g/mol
Exact Mass519.15
IUPAC Name[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H26ClN5O2S/c1-35-24-16-20(7-8-23(24)31-36-25-6-2-4-19-5-3-10-30-26(19)25)27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15,18H2,1H3
InChIKeyLTNQJSGYEMFYIX-UHFFFAOYSA-N
XLogP5.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone with MolForge

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Related Compounds

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-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 134545315) is [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)ccc1NSc1cccc2cccnc12.
What is the InChIKey of [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is LTNQJSGYEMFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c1-35-24-16-20(7-8-23(24)31-36-25-6-2-4-19-5-3-10-30-26(19)25)27(34)33-14-12-32(13-15-33)18-21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15,18H2,1H3.
What are the key properties of [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 520.06 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 134545315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).