[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate

C21H28ClN5O4S — CID 158723316

IUPAC[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC=S(C)(=O)Nc1cncc(OC(=O)N2CCN(Cc3ccc(Cl)c(ON(C)C)c3)CC2)c1
InChIInChI=1S/C21H28ClN5O4S/c1-25(2)31-20-11-16(5-6-19(20)22)15-26-7-9-27(10-8-26)21(28)30-18-12-17(13-23-14-18)24-32(3,4)29/h5-6,11-14H,3,7-10,15H2,1-2,4H3,(H,24,29)
InChIKeyGXIPYIGOTWWHKL-UHFFFAOYSA-N
MW482.01 g/mol
LogP2.58
Rot. Bonds7

About [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate

[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 158723316) has the molecular formula C21H28ClN5O4S and a molecular weight of 482.01 g/mol. Its IUPAC name is [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID158723316
Molecular FormulaC21H28ClN5O4S
Molecular Weight482.01 g/mol
Exact Mass481.16
IUPAC Name[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC=S(C)(=O)Nc1cncc(OC(=O)N2CCN(Cc3ccc(Cl)c(ON(C)C)c3)CC2)c1
InChIInChI=1S/C21H28ClN5O4S/c1-25(2)31-20-11-16(5-6-19(20)22)15-26-7-9-27(10-8-26)21(28)30-18-12-17(13-23-14-18)24-32(3,4)29/h5-6,11-14H,3,7-10,15H2,1-2,4H3,(H,24,29)
InChIKeyGXIPYIGOTWWHKL-UHFFFAOYSA-N
XLogP2.58
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320786
(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320772
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 17279131
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 6736613
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650

Frequently Asked Questions

What is the IUPAC name of [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate (CID 158723316) is [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate is C=S(C)(=O)Nc1cncc(OC(=O)N2CCN(Cc3ccc(Cl)c(ON(C)C)c3)CC2)c1.
What is the InChIKey of [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GXIPYIGOTWWHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O4S/c1-25(2)31-20-11-16(5-6-19(20)22)15-26-7-9-27(10-8-26)21(28)30-18-12-17(13-23-14-18)24-32(3,4)29/h5-6,11-14H,3,7-10,15H2,1-2,4H3,(H,24,29).
What are the key properties of [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate?
[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 482.01 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158723316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).