N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide

C20H22FN5OS — CID 126556350

IUPACN-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)N/N=C3/CCOc4ccc(F)nc43)CC2)cc1
InChIInChI=1S/C20H22FN5OS/c1-14-2-4-15(5-3-14)25-9-11-26(12-10-25)20(28)24-23-16-8-13-27-17-6-7-18(21)22-19(16)17/h2-7H,8-13H2,1H3,(H,24,28)/b23-16-
InChIKeyOPLSNNYSAVNYBN-KQWNVCNZSA-N
MW399.50 g/mol
LogP2.71
Rot. Bonds2

About N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide

N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 126556350) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID126556350
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC NameN-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)N/N=C3/CCOc4ccc(F)nc43)CC2)cc1
InChIInChI=1S/C20H22FN5OS/c1-14-2-4-15(5-3-14)25-9-11-26(12-10-25)20(28)24-23-16-8-13-27-17-6-7-18(21)22-19(16)17/h2-7H,8-13H2,1H3,(H,24,28)/b23-16-
InChIKeyOPLSNNYSAVNYBN-KQWNVCNZSA-N
XLogP2.71
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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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Related Compounds

4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 135253729
N-[(Z)-(7-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-methylsulfonylpiperazine-1-carbothioamide
CID 126557876
N-[(Z)-(7-fluoro-2,3-dihydro-1H-1,5-naphthyridin-4-ylidene)amino]-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 137086863
3-methyl-N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126557856
ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 145256005
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923
4-(4-ethenylphenyl)-N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;4-(3-hydroxyphenyl)-N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide;N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide;2-methyl-N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide;3-methyl-N-[(Z)-(8-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 172950466
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
N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-2-methyl-4-phenylpiperazine-1-carbothioamide
CID 135253728
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
N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
CID 145255821

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 126556350) is N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)N/N=C3/CCOc4ccc(F)nc43)CC2)cc1.
What is the InChIKey of N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is OPLSNNYSAVNYBN-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-14-2-4-15(5-3-14)25-9-11-26(12-10-25)20(28)24-23-16-8-13-27-17-6-7-18(21)22-19(16)17/h2-7H,8-13H2,1H3,(H,24,28)/b23-16-.
What are the key properties of N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide?
N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 399.50 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 126556350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).