[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C26H25N5OS — CID 129042737

IUPAC[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C26H25N5OS/c32-26(31-16-14-30(15-17-31)19-20-4-2-12-27-18-20)22-8-10-23(11-9-22)29-33-24-7-1-5-21-6-3-13-28-25(21)24/h1-13,18,29H,14-17,19H2
InChIKeyQRCJEZZTXXJWPV-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.71
Rot. Bonds6

About [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 129042737) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID129042737
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C26H25N5OS/c32-26(31-16-14-30(15-17-31)19-20-4-2-12-27-18-20)22-8-10-23(11-9-22)29-33-24-7-1-5-21-6-3-13-28-25(21)24/h1-13,18,29H,14-17,19H2
InChIKeyQRCJEZZTXXJWPV-UHFFFAOYSA-N
XLogP4.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.71
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-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321595
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630
(8-hydroxyquinolin-7-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 167791873
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 129042737) is [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is QRCJEZZTXXJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c32-26(31-16-14-30(15-17-31)19-20-4-2-12-27-18-20)22-8-10-23(11-9-22)29-33-24-7-1-5-21-6-3-13-28-25(21)24/h1-13,18,29H,14-17,19H2.
What are the key properties of [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 455.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 129042737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).