4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide

C22H30N4O3S — CID 54396849

IUPAC4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
SMILESCCc1cc(NC(=S)N2CCN(c3cc(OC)cc(OC)c3)CC2)c(OC)nc1C
InChIInChI=1S/C22H30N4O3S/c1-6-16-11-20(21(29-5)23-15(16)2)24-22(30)26-9-7-25(8-10-26)17-12-18(27-3)14-19(13-17)28-4/h11-14H,6-10H2,1-5H3,(H,24,30)
InChIKeyVKPBRFDWQACIMB-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.50
Rot. Bonds6

About 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide

4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide (PubChem CID 54396849) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
PubChem CID54396849
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide
SMILESCCc1cc(NC(=S)N2CCN(c3cc(OC)cc(OC)c3)CC2)c(OC)nc1C
InChIInChI=1S/C22H30N4O3S/c1-6-16-11-20(21(29-5)23-15(16)2)24-22(30)26-9-7-25(8-10-26)17-12-18(27-3)14-19(13-17)28-4/h11-14H,6-10H2,1-5H3,(H,24,30)
InChIKeyVKPBRFDWQACIMB-UHFFFAOYSA-N
XLogP3.50
TPSA59.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethoxyphenyl)-N-(5-ethyl-6-methyl-2-phenoxy-3-pyridinyl)piperazine-1-carboxamide
CID 18663143
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 18663113
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 18663089
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(3-hydroxy-4-methoxyphenyl)piperazine-1-carboxamide
CID 18663099
4-(3-chloro-4-methoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663096
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-6-methyl-2-piperazin-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 57027576
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 18663086
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-hydroxy-4-methylphenyl)piperazine-1-carboxamide
CID 18663078
4-(3,5-difluorophenyl)-N-(2-methoxy-6-methyl-5-propyl-3-pyridinyl)piperazine-1-carboxamide
CID 19357182
4-(5-chloro-2-methoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 18663114
N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-4-(2-prop-1-en-2-ylphenyl)piperazine-1-carboxamide
CID 19357014
4-(3,5-dimethoxyphenyl)-N-[5-(1-hydroxyethyl)-2-methoxy-4-methylphenyl]piperazine-1-carbothioamide
CID 54496252

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide (CID 54396849) is 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide is CCc1cc(NC(=S)N2CCN(c3cc(OC)cc(OC)c3)CC2)c(OC)nc1C.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is VKPBRFDWQACIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-6-16-11-20(21(29-5)23-15(16)2)24-22(30)26-9-7-25(8-10-26)17-12-18(27-3)14-19(13-17)28-4/h11-14H,6-10H2,1-5H3,(H,24,30).
What are the key properties of 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide?
4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 430.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-N-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 54396849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).