4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

C22H25N7S — CID 126555637

IUPAC4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN(/N=C1/CCN(C)c2cccnc21)C(=S)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N7S/c1-26-11-9-19(21-20(26)4-3-10-24-21)25-27(2)22(30)29-14-12-28(13-15-29)18-7-5-17(16-23)6-8-18/h3-8,10H,9,11-15H2,1-2H3/b25-19-
InChIKeyHUEGTHGLLZXMLW-PLRJNAJWSA-N
MW419.56 g/mol
LogP2.54
Rot. Bonds2

About 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 126555637) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
PubChem CID126555637
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
SMILESCN(/N=C1/CCN(C)c2cccnc21)C(=S)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N7S/c1-26-11-9-19(21-20(26)4-3-10-24-21)25-27(2)22(30)29-14-12-28(13-15-29)18-7-5-17(16-23)6-8-18/h3-8,10H,9,11-15H2,1-2H3/b25-19-
InChIKeyHUEGTHGLLZXMLW-PLRJNAJWSA-N
XLogP2.54
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 145256005
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
CID 133274035
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
CID 126555600
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923
4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605092
4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555891
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763476
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 126555637) is 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is CN(/N=C1/CCN(C)c2cccnc21)C(=S)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
The InChIKey is HUEGTHGLLZXMLW-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H25N7S/c1-26-11-9-19(21-20(26)4-3-10-24-21)25-27(2)22(30)29-14-12-28(13-15-29)18-7-5-17(16-23)6-8-18/h3-8,10H,9,11-15H2,1-2H3/b25-19-.
What are the key properties of 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide?
4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 419.56 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 126555637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).