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

C28H27N5O4S — CID 121290803

IUPAC[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cnccc1C(=O)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2OC)CC1
InChIInChI=1S/C28H27N5O4S/c1-36-23-17-20(31-38-25-7-3-5-19-6-4-11-30-26(19)25)8-9-21(23)27(34)32-13-15-33(16-14-32)28(35)22-10-12-29-18-24(22)37-2/h3-12,17-18,31H,13-16H2,1-2H3
InChIKeyFGJJDNXLSAHXCU-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.36
Rot. Bonds7

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

[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 121290803) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID121290803
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESCOc1cnccc1C(=O)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2OC)CC1
InChIInChI=1S/C28H27N5O4S/c1-36-23-17-20(31-38-25-7-3-5-19-6-4-11-30-26(19)25)8-9-21(23)27(34)32-13-15-33(16-14-32)28(35)22-10-12-29-18-24(22)37-2/h3-12,17-18,31H,13-16H2,1-2H3
InChIKeyFGJJDNXLSAHXCU-UHFFFAOYSA-N
XLogP4.36
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone with MolForge

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Related Compounds

(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]-[5-(quinolin-8-ylsulfanylamino)-2-pyridinyl]methanone
CID 146321560
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
CID 166664307
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
N-[3-methoxy-4-[4-[(2-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634917
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113
N-[4-(3-hydroxyazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57383048

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 121290803) is [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is COc1cnccc1C(=O)N1CCN(C(=O)c2ccc(NSc3cccc4cccnc34)cc2OC)CC1.
What is the InChIKey of [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is FGJJDNXLSAHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-36-23-17-20(31-38-25-7-3-5-19-6-4-11-30-26(19)25)8-9-21(23)27(34)32-13-15-33(16-14-32)28(35)22-10-12-29-18-24(22)37-2/h3-12,17-18,31H,13-16H2,1-2H3.
What are the key properties of [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 529.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 121290803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).