N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide

C18H20FN7S — CID 137086866

IUPACN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide
SMILESFc1cnc2c(c1)NCC/C2=N/NC(=S)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H20FN7S/c19-13-10-16-17(22-11-13)15(3-5-21-16)23-24-18(27)26-8-6-25(7-9-26)14-2-1-4-20-12-14/h1-2,4,10-12,21H,3,5-9H2,(H,24,27)/b23-15-
InChIKeyPHWSLSMORQAVDF-HAHDFKILSA-N
MW385.47 g/mol
LogP1.83
Rot. Bonds2

About N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide

N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide (PubChem CID 137086866) has the molecular formula C18H20FN7S and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide
PubChem CID137086866
Molecular FormulaC18H20FN7S
Molecular Weight385.47 g/mol
Exact Mass385.15
IUPAC NameN-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide
SMILESFc1cnc2c(c1)NCC/C2=N/NC(=S)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H20FN7S/c19-13-10-16-17(22-11-13)15(3-5-21-16)23-24-18(27)26-8-6-25(7-9-26)14-2-1-4-20-12-14/h1-2,4,10-12,21H,3,5-9H2,(H,24,27)/b23-15-
InChIKeyPHWSLSMORQAVDF-HAHDFKILSA-N
XLogP1.83
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide (CID 137086866) is N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide is Fc1cnc2c(c1)NCC/C2=N/NC(=S)N1CCN(c2cccnc2)CC1.
What is the InChIKey of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide?
The InChIKey is PHWSLSMORQAVDF-HAHDFKILSA-N. The full InChI is InChI=1S/C18H20FN7S/c19-13-10-16-17(22-11-13)15(3-5-21-16)23-24-18(27)26-8-6-25(7-9-26)14-2-1-4-20-12-14/h1-2,4,10-12,21H,3,5-9H2,(H,24,27)/b23-15-.
What are the key properties of N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide?
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide has a molecular weight of 385.47 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-3-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 137086866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).