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

C17H21F3N6OS — CID 126555665

IUPACN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(CC(F)(F)F)CC2)c2ncccc21
InChIInChI=1S/C17H21F3N6OS/c1-12(27)26-6-4-13(15-14(26)3-2-5-21-15)22-23-16(28)25-9-7-24(8-10-25)11-17(18,19)20/h2-3,5H,4,6-11H2,1H3,(H,23,28)/b22-13-
InChIKeyKYIVJDVETJAZQE-XKZIYDEJSA-N
MW414.46 g/mol
LogP1.60
Rot. Bonds2

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

N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide (PubChem CID 126555665) has the molecular formula C17H21F3N6OS and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
PubChem CID126555665
Molecular FormulaC17H21F3N6OS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC NameN-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide
SMILESCC(=O)N1CC/C(=N/NC(=S)N2CCN(CC(F)(F)F)CC2)c2ncccc21
InChIInChI=1S/C17H21F3N6OS/c1-12(27)26-6-4-13(15-14(26)3-2-5-21-15)22-23-16(28)25-9-7-24(8-10-25)11-17(18,19)20/h2-3,5H,4,6-11H2,1H3,(H,23,28)/b22-13-
InChIKeyKYIVJDVETJAZQE-XKZIYDEJSA-N
XLogP1.60
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide (CID 126555665) is N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide is CC(=O)N1CC/C(=N/NC(=S)N2CCN(CC(F)(F)F)CC2)c2ncccc21.
What is the InChIKey of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
The InChIKey is KYIVJDVETJAZQE-XKZIYDEJSA-N. The full InChI is InChI=1S/C17H21F3N6OS/c1-12(27)26-6-4-13(15-14(26)3-2-5-21-15)22-23-16(28)25-9-7-24(8-10-25)11-17(18,19)20/h2-3,5H,4,6-11H2,1H3,(H,23,28)/b22-13-.
What are the key properties of N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide?
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide has a molecular weight of 414.46 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,2,2-trifluoroethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 126555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).