N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C21H22F3N5OS — CID 126555527

IUPACN-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N5OS/c1-14-11-18-19(25-13-14)17(5-10-30-18)26-27-20(31)29-8-6-28(7-9-29)16-4-2-3-15(12-16)21(22,23)24/h2-4,11-13H,5-10H2,1H3,(H,27,31)/b26-17-
InChIKeyZCMOTMVTZAGKBM-ONUIUJJFSA-N
MW449.50 g/mol
LogP3.59
Rot. Bonds2

About N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 126555527) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID126555527
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC NameN-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F3N5OS/c1-14-11-18-19(25-13-14)17(5-10-30-18)26-27-20(31)29-8-6-28(7-9-29)16-4-2-3-15(12-16)21(22,23)24/h2-4,11-13H,5-10H2,1H3,(H,27,31)/b26-17-
InChIKeyZCMOTMVTZAGKBM-ONUIUJJFSA-N
XLogP3.59
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.59
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)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 126555527) is N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1cnc2c(c1)OCC/C2=N/NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is ZCMOTMVTZAGKBM-ONUIUJJFSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-14-11-18-19(25-13-14)17(5-10-30-18)26-27-20(31)29-8-6-28(7-9-29)16-4-2-3-15(12-16)21(22,23)24/h2-4,11-13H,5-10H2,1H3,(H,27,31)/b26-17-.
What are the key properties of N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 449.50 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-methyl-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 126555527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).