pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate

C27H25N5O4S — CID 166664307

IUPACpyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)Oc3ccccn3)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H25N5O4S/c1-35-22-18-20(10-11-21(22)30-37-23-8-4-6-19-7-5-13-29-25(19)23)26(33)31-14-16-32(17-15-31)27(34)36-24-9-2-3-12-28-24/h2-13,18,30H,14-17H2,1H3
InChIKeySCWDJXCOGWWHSI-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.71
Rot. Bonds6

About pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate

pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 166664307) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
PubChem CID166664307
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC Namepyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)Oc3ccccn3)CC2)ccc1NSc1cccc2cccnc12
InChIInChI=1S/C27H25N5O4S/c1-35-22-18-20(10-11-21(22)30-37-23-8-4-6-19-7-5-13-29-25(19)23)26(33)31-14-16-32(17-15-31)27(34)36-24-9-2-3-12-28-24/h2-13,18,30H,14-17H2,1H3
InChIKeySCWDJXCOGWWHSI-UHFFFAOYSA-N
XLogP4.71
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxyphenoxy)azetidin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 123263850
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
4-(3,4-dimethoxybenzoyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 55695804
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
oxolan-3-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634930
oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 134404515
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate (CID 166664307) is pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)Oc3ccccn3)CC2)ccc1NSc1cccc2cccnc12.
What is the InChIKey of pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is SCWDJXCOGWWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-35-22-18-20(10-11-21(22)30-37-23-8-4-6-19-7-5-13-29-25(19)23)26(33)31-14-16-32(17-15-31)27(34)36-24-9-2-3-12-28-24/h2-13,18,30H,14-17H2,1H3.
What are the key properties of pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate?
pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 4-[3-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166664307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).