methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate

C21H26N4O4S — CID 23446274

IUPACmethyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NSC(=O)N2CCN(c3ccc(C)cc3)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O4S/c1-14-5-7-16(8-6-14)24-9-11-25(12-10-24)21(27)30-23-18-13-17(20(26)29-4)15(2)22-19(18)28-3/h5-8,13,23H,9-12H2,1-4H3
InChIKeyVCNVAOTURBEHEP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.50
Rot. Bonds5

About methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate

methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate (PubChem CID 23446274) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
PubChem CID23446274
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namemethyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NSC(=O)N2CCN(c3ccc(C)cc3)CC2)c(OC)nc1C
InChIInChI=1S/C21H26N4O4S/c1-14-5-7-16(8-6-14)24-9-11-25(12-10-24)21(27)30-23-18-13-17(20(26)29-4)15(2)22-19(18)28-3/h5-8,13,23H,9-12H2,1-4H3
InChIKeyVCNVAOTURBEHEP-UHFFFAOYSA-N
XLogP3.50
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate with MolForge

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Related Compounds

S-[(2-methoxy-5,6-dimethyl-3-pyridinyl)amino] 4-(4-methylphenyl)piperazine-1-carbothioate
CID 22939045
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]sulfanylamino]-2-methylpyridine-3-carboxylate
CID 23446298
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 18663113
S-[(3-methoxy-5,6-dimethylpyrazin-2-yl)amino] 4-(3-bromophenyl)piperazine-1-carbothioate
CID 23446215
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522
S-(2-methoxy-4,5-dimethylanilino) 4-(3,5-dimethylphenyl)piperazine-1-carbothioate
CID 19357116
N-(5-acetyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 19357175
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3-hydroxy-4-methoxyphenyl)piperazine-1-carboxamide
CID 18663099
methyl 2-methyl-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxylate
CID 133432159
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate (CID 23446274) is methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate is COC(=O)c1cc(NSC(=O)N2CCN(c3ccc(C)cc3)CC2)c(OC)nc1C.
What is the InChIKey of methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate?
The InChIKey is VCNVAOTURBEHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-5-7-16(8-6-14)24-9-11-25(12-10-24)21(27)30-23-18-13-17(20(26)29-4)15(2)22-19(18)28-3/h5-8,13,23H,9-12H2,1-4H3.
What are the key properties of methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate?
methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-methyl-5-[[4-(4-methylphenyl)piperazine-1-carbonyl]sulfanylamino]pyridine-3-carboxylate is sourced from PubChem (CID 23446274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).