N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide

C20H23N7OS — CID 126555923

IUPACN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccncc3)CC2)c2ncccc21
InChIInChI=1S/C20H23N7OS/c1-15(28)27-10-6-17(19-18(27)3-2-7-22-19)23-24-20(29)26-13-11-25(12-14-26)16-4-8-21-9-5-16/h2-5,7-9H,6,10-14H2,1H3,(H,24,29)/b23-17-
InChIKeyYTCVTTNMFVYDKJ-QJOMJCCJSA-N
MW409.52 g/mol
LogP1.63
Rot. Bonds2

About N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide

N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide (PubChem CID 126555923) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
PubChem CID126555923
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccncc3)CC2)c2ncccc21
InChIInChI=1S/C20H23N7OS/c1-15(28)27-10-6-17(19-18(27)3-2-7-22-19)23-24-20(29)26-13-11-25(12-14-26)16-4-8-21-9-5-16/h2-5,7-9H,6,10-14H2,1H3,(H,24,29)/b23-17-
InChIKeyYTCVTTNMFVYDKJ-QJOMJCCJSA-N
XLogP1.63
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

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
(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
CID 126555664
ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 145256005
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
CID 126555600
N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
CID 145255821
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
CID 126555640
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 137033739
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 126555815
N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]-4-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]piperazine-1-carbothioamide
CID 145255824

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide (CID 126555923) is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide is CC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccncc3)CC2)c2ncccc21.
What is the InChIKey of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide?
The InChIKey is YTCVTTNMFVYDKJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-15(28)27-10-6-17(19-18(27)3-2-7-22-19)23-24-20(29)26-13-11-25(12-14-26)16-4-8-21-9-5-16/h2-5,7-9H,6,10-14H2,1H3,(H,24,29)/b23-17-.
What are the key properties of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide?
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide has a molecular weight of 409.52 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 126555923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).