2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile

C30H29N5OS — CID 118137073

IUPAC2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile
SMILESC/N=C(\c1cccs1)c1c(C)nc(-c2ccc(OC)cc2)c(C#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C30H29N5OS/c1-20-27(30(32-2)26-5-4-18-37-26)28(21-6-10-23(11-7-21)35-16-14-33-15-17-35)25(19-31)29(34-20)22-8-12-24(36-3)13-9-22/h4-13,18,33H,14-17H2,1-3H3/b32-30+
InChIKeyIKKICQADBOTABF-NHQGMKOOSA-N
MW507.66 g/mol
LogP5.54
Rot. Bonds6

About 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile

2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile (PubChem CID 118137073) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile
PubChem CID118137073
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile
SMILESC/N=C(\c1cccs1)c1c(C)nc(-c2ccc(OC)cc2)c(C#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C30H29N5OS/c1-20-27(30(32-2)26-5-4-18-37-26)28(21-6-10-23(11-7-21)35-16-14-33-15-17-35)25(19-31)29(34-20)22-8-12-24(36-3)13-9-22/h4-13,18,33H,14-17H2,1-3H3/b32-30+
InChIKeyIKKICQADBOTABF-NHQGMKOOSA-N
XLogP5.54
TPSA73.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile (CID 118137073) is 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile is C/N=C(\c1cccs1)c1c(C)nc(-c2ccc(OC)cc2)c(C#N)c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile?
The InChIKey is IKKICQADBOTABF-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H29N5OS/c1-20-27(30(32-2)26-5-4-18-37-26)28(21-6-10-23(11-7-21)35-16-14-33-15-17-35)25(19-31)29(34-20)22-8-12-24(36-3)13-9-22/h4-13,18,33H,14-17H2,1-3H3/b32-30+.
What are the key properties of 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile?
2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile has a molecular weight of 507.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-methyl-5-(N-methyl-C-thiophen-2-ylcarbonimidoyl)-4-(4-piperazin-1-ylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 118137073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).