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

C21H24FN7OS — CID 126555882

IUPACN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21
InChIInChI=1S/C21H24FN7OS/c1-14(30)29-8-6-17(20-19(29)3-2-7-24-20)25-26-21(31)28-11-9-27(10-12-28)18-5-4-15(23)13-16(18)22/h2-5,7,13H,6,8-12,23H2,1H3,(H,26,31)/b25-17-
InChIKeyCAAKYTBIFNGQMH-UQQQWYQISA-N
MW441.54 g/mol
LogP1.96
Rot. Bonds2

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

N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 126555882) has the molecular formula C21H24FN7OS and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID126555882
Molecular FormulaC21H24FN7OS
Molecular Weight441.54 g/mol
Exact Mass441.17
IUPAC NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21
InChIInChI=1S/C21H24FN7OS/c1-14(30)29-8-6-17(20-19(29)3-2-7-24-20)25-26-21(31)28-11-9-27(10-12-28)18-5-4-15(23)13-16(18)22/h2-5,7,13H,6,8-12,23H2,1H3,(H,26,31)/b25-17-
InChIKeyCAAKYTBIFNGQMH-UQQQWYQISA-N
XLogP1.96
TPSA90.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide (CID 126555882) is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide is CC(=O)N1CC/C(=N/NC(=S)N2CCN(c3ccc(N)cc3F)CC2)c2ncccc21.
What is the InChIKey of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is CAAKYTBIFNGQMH-UQQQWYQISA-N. The full InChI is InChI=1S/C21H24FN7OS/c1-14(30)29-8-6-17(20-19(29)3-2-7-24-20)25-26-21(31)28-11-9-27(10-12-28)18-5-4-15(23)13-16(18)22/h2-5,7,13H,6,8-12,23H2,1H3,(H,26,31)/b25-17-.
What are the key properties of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide?
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 441.54 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 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-(4-amino-2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 126555882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).