N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide

C18H19FN6OS — CID 126555680

IUPACN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1ccnc2c1OCC/C2=N/NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19FN6OS/c19-13-4-7-21-16-14(5-12-26-17(13)16)22-23-18(27)25-10-8-24(9-11-25)15-3-1-2-6-20-15/h1-4,6-7H,5,8-12H2,(H,23,27)/b22-14-
InChIKeyHPKSIFPKVQOTJC-HMAPJEAMSA-N
MW386.46 g/mol
LogP1.80
Rot. Bonds2

About N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide

N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 126555680) has the molecular formula C18H19FN6OS and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID126555680
Molecular FormulaC18H19FN6OS
Molecular Weight386.46 g/mol
Exact Mass386.13
IUPAC NameN-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFc1ccnc2c1OCC/C2=N/NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19FN6OS/c19-13-4-7-21-16-14(5-12-26-17(13)16)22-23-18(27)25-10-8-24(9-11-25)15-3-1-2-6-20-15/h1-4,6-7H,5,8-12H2,(H,23,27)/b22-14-
InChIKeyHPKSIFPKVQOTJC-HMAPJEAMSA-N
XLogP1.80
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 126555680) is N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide is Fc1ccnc2c1OCC/C2=N/NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is HPKSIFPKVQOTJC-HMAPJEAMSA-N. The full InChI is InChI=1S/C18H19FN6OS/c19-13-4-7-21-16-14(5-12-26-17(13)16)22-23-18(27)25-10-8-24(9-11-25)15-3-1-2-6-20-15/h1-4,6-7H,5,8-12H2,(H,23,27)/b22-14-.
What are the key properties of N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 386.46 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 126555680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).